benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;(2-bromophenyl)methanol;bis(2-[(2-bromophenyl)methoxy]oxane);2-[(2S)-4-[8-[2-(hydroxymethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane

C200H280Br3ClN34O24S10 — CID 158145275

About benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;(2-bromophenyl)methanol;bis(2-[(2-bromophenyl)methoxy]oxane);2-[(2S)-4-[8-[2-(hydroxymethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane

benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;(2-bromophenyl)methanol;bis(2-[(2-bromophenyl)methoxy]oxane);2-[(2S)-4-[8-[2-(hydroxymethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane (PubChem CID 158145275) has the molecular formula C200H280Br3ClN34O24S10 and a molecular weight of 4140.49 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;(2-bromophenyl)methanol;bis(2-[(2-bromophenyl)methoxy]oxane);2-[(2S)-4-[8-[2-(hydroxymethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane.

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;(2-bromophenyl)methanol;bis(2-[(2-bromophenyl)methoxy]oxane);2-[(2S)-4-[8-[2-(hydroxymethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane
• PubChem CID: 158145275
• Molecular Formula: C200H280Br3ClN34O24S10
• Molecular Weight: 4140.49 g/mol
• Exact Mass: 4133.62
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;(2-bromophenyl)methanol;bis(2-[(2-bromophenyl)methoxy]oxane);2-[(2S)-4-[8-[2-(hydroxymethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane
• SMILES: Brc1ccccc1COC1CCCCO1.Brc1ccccc1COC1CCCCO1.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ccccc2CO)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ccccc2COC2CCCCO2)C3)C[C@@H]1CC#N.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](CC#N)C3)n1)CCCN(c1ccccc1COC1CCCCO1)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCCN(c1ccccc1COC1CCCCO1)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCCNC2.OCc1ccccc1Br.S.S.S.S.S.S.S.S.S.S
• InChI: InChI=1S/C40H51N7O5.C35H47N7O4.C33H46N6O3.C30H39N7O3.C28H37N7O3.2C12H15BrO2.C7H7BrO.C3H3ClO.10H2S/c1-44-20-9-14-33(44)29-51-39-42-35-26-45(36-16-6-5-13-31(36)28-50-37-17-7-8-24-49-37)21-10-15-34(35)38(43-39)46-22-23-47(32(25-46)18-19-41)40(48)52-27-30-11-3-2-4-12-30;1-3-32(43)42-20-19-41(22-27(42)15-16-36)34-29-12-9-18-40(23-30(29)37-35(38-34)46-25-28-11-8-17-39(28)2)31-13-5-4-10-26(31)24-45-33-14-6-7-21-44-33;1-37-17-7-11-27(37)24-42-33-35-29-22-38(30-13-3-2-10-26(30)23-41-31-14-4-5-20-40-31)18-8-12-28(29)32(36-33)39-19-6-9-25(21-39)15-16-34;1-3-28(39)37-17-16-36(18-23(37)12-13-31)29-25-10-7-15-35(27-11-5-4-8-22(27)20-38)19-26(25)32-30(33-29)40-21-24-9-6-14-34(24)2;1-33-14-6-9-23(33)20-37-27-31-25-17-30-13-5-10-24(25)26(32-27)34-15-16-35(22(18-34)11-12-29)28(36)38-19-21-7-3-2-4-8-21;2*13-11-6-2-1-5-10(11)9-15-12-7-3-4-8-14-12;8-7-4-2-1-3-6(7)5-9;1-2-3(4)5;;;;;;;;;;/h2-6,11-13,16,32-33,37H,7-10,14-15,17-18,20-29H2,1H3;3-5,10,13,27-28,33H,1,6-9,11-12,14-15,17-25H2,2H3;2-3,10,13,25,27,31H,4-9,11-12,14-15,17-24H2,1H3;3-5,8,11,23-24,38H,1,6-7,9-10,12,14-21H2,2H3;2-4,7-8,22-23,30H,5-6,9-11,13-20H2,1H3;2*1-2,5-6,12H,3-4,7-9H2;1-4,9H,5H2;2H,1H2;10*1H2/t32-,33-,37?;27-,28-,33?;25-,27-,31?;23-,24-;22-,23-;;;;;;;;;;;;;;/m00000............../s1
• InChIKey: FULDSJIJHFOAJT-YPVOWNGVSA-N
• XLogP: 31.05
• TPSA: 600.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 54
• Rotatable Bonds: 53
• Heavy Atoms: 272
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4140.49
LogP ≤ 5	31.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;(2-bromophenyl)methanol;bis(2-[(2-bromophenyl)methoxy]oxane);2-[(2S)-4-[8-[2-(hydroxymethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane?

The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;(2-bromophenyl)methanol;bis(2-[(2-bromophenyl)methoxy]oxane);2-[(2S)-4-[8-[2-(hydroxymethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane (CID 158145275) is benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;(2-bromophenyl)methanol;bis(2-[(2-bromophenyl)methoxy]oxane);2-[(2S)-4-[8-[2-(hydroxymethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane.

What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;(2-bromophenyl)methanol;bis(2-[(2-bromophenyl)methoxy]oxane);2-[(2S)-4-[8-[2-(hydroxymethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane?

The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;(2-bromophenyl)methanol;bis(2-[(2-bromophenyl)methoxy]oxane);2-[(2S)-4-[8-[2-(hydroxymethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane is Brc1ccccc1COC1CCCCO1.Brc1ccccc1COC1CCCCO1.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ccccc2CO)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ccccc2COC2CCCCO2)C3)C[C@@H]1CC#N.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](CC#N)C3)n1)CCCN(c1ccccc1COC1CCCCO1)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCCN(c1ccccc1COC1CCCCO1)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCCNC2.OCc1ccccc1Br.S.S.S.S.S.S.S.S.S.S.

What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;(2-bromophenyl)methanol;bis(2-[(2-bromophenyl)methoxy]oxane);2-[(2S)-4-[8-[2-(hydroxymethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane?

The InChIKey is FULDSJIJHFOAJT-YPVOWNGVSA-N. The full InChI is InChI=1S/C40H51N7O5.C35H47N7O4.C33H46N6O3.C30H39N7O3.C28H37N7O3.2C12H15BrO2.C7H7BrO.C3H3ClO.10H2S/c1-44-20-9-14-33(44)29-51-39-42-35-26-45(36-16-6-5-13-31(36)28-50-37-17-7-8-24-49-37)21-10-15-34(35)38(43-39)46-22-23-47(32(25-46)18-19-41)40(48)52-27-30-11-3-2-4-12-30;1-3-32(43)42-20-19-41(22-27(42)15-16-36)34-29-12-9-18-40(23-30(29)37-35(38-34)46-25-28-11-8-17-39(28)2)31-13-5-4-10-26(31)24-45-33-14-6-7-21-44-33;1-37-17-7-11-27(37)24-42-33-35-29-22-38(30-13-3-2-10-26(30)23-41-31-14-4-5-20-40-31)18-8-12-28(29)32(36-33)39-19-6-9-25(21-39)15-16-34;1-3-28(39)37-17-16-36(18-23(37)12-13-31)29-25-10-7-15-35(27-11-5-4-8-22(27)20-38)19-26(25)32-30(33-29)40-21-24-9-6-14-34(24)2;1-33-14-6-9-23(33)20-37-27-31-25-17-30-13-5-10-24(25)26(32-27)34-15-16-35(22(18-34)11-12-29)28(36)38-19-21-7-3-2-4-8-21;2*13-11-6-2-1-5-10(11)9-15-12-7-3-4-8-14-12;8-7-4-2-1-3-6(7)5-9;1-2-3(4)5;;;;;;;;;;/h2-6,11-13,16,32-33,37H,7-10,14-15,17-18,20-29H2,1H3;3-5,10,13,27-28,33H,1,6-9,11-12,14-15,17-25H2,2H3;2-3,10,13,25,27,31H,4-9,11-12,14-15,17-24H2,1H3;3-5,8,11,23-24,38H,1,6-7,9-10,12,14-21H2,2H3;2-4,7-8,22-23,30H,5-6,9-11,13-20H2,1H3;2*1-2,5-6,12H,3-4,7-9H2;1-4,9H,5H2;2H,1H2;10*1H2/t32-,33-,37?;27-,28-,33?;25-,27-,31?;23-,24-;22-,23-;;;;;;;;;;;;;;/m00000............../s1.

What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;(2-bromophenyl)methanol;bis(2-[(2-bromophenyl)methoxy]oxane);2-[(2S)-4-[8-[2-(hydroxymethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane?

benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;(2-bromophenyl)methanol;bis(2-[(2-bromophenyl)methoxy]oxane);2-[(2S)-4-[8-[2-(hydroxymethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane has a molecular weight of 4140.49 g/mol, XLogP of 31.05, 53 rotatable bonds, 3 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;(2-bromophenyl)methanol;bis(2-[(2-bromophenyl)methoxy]oxane);2-[(2S)-4-[8-[2-(hydroxymethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane is sourced from PubChem (CID 158145275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).