benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-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;bromobenzene;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-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-phenyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane

C127H175BrClN27O10S8 — CID 159419830

About benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-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;bromobenzene;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-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-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-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;bromobenzene;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-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-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 159419830) has the molecular formula C127H175BrClN27O10S8 and a molecular weight of 2611.87 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-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;bromobenzene;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-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-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-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;bromobenzene;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-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-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: 159419830
• Molecular Formula: C127H175BrClN27O10S8
• Molecular Weight: 2611.87 g/mol
• Exact Mass: 2608.07
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-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;bromobenzene;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-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-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: Brc1ccccc1.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ccccc2)C3)C[C@@H]1CC#N.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](CC#N)C3)n1)CCCN(c1ccccc1)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCCN(c1ccccc1)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCCNC2.S.S.S.S.S.S.S.S
• InChI: InChI=1S/C34H41N7O3.C29H37N7O2.C28H37N7O3.C27H36N6O.C6H5Br.C3H3ClO.8H2S/c1-38-18-8-14-29(38)25-43-33-36-31-23-39(27-12-6-3-7-13-27)19-9-15-30(31)32(37-33)40-20-21-41(28(22-40)16-17-35)34(42)44-24-26-10-4-2-5-11-26;1-3-27(37)36-18-17-35(19-23(36)13-14-30)28-25-12-8-16-34(22-9-5-4-6-10-22)20-26(25)31-29(32-28)38-21-24-11-7-15-33(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;1-31-15-6-11-23(31)20-34-27-29-25-19-32(22-9-3-2-4-10-22)16-7-12-24(25)26(30-27)33-17-5-8-21(18-33)13-14-28;7-6-4-2-1-3-5-6;1-2-3(4)5;;;;;;;;/h2-7,10-13,28-29H,8-9,14-16,18-25H2,1H3;3-6,9-10,23-24H,1,7-8,11-13,15-21H2,2H3;2-4,7-8,22-23,30H,5-6,9-11,13-20H2,1H3;2-4,9-10,21,23H,5-8,11-13,15-20H2,1H3;1-5H;2H,1H2;8*1H2/t28-,29-;23-,24-;22-,23-;21-,23-;;;;;;;;;;/m0000........../s1
• InChIKey: LPPWGEKZBLKRIW-MFLXNREQSA-N
• XLogP: 18.71
• TPSA: 379.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2611.87
LogP ≤ 5	18.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	34

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-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;bromobenzene;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-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-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-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;bromobenzene;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-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-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 159419830) is benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-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;bromobenzene;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-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-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-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;bromobenzene;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-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-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-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;bromobenzene;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-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-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 Brc1ccccc1.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ccccc2)C3)C[C@@H]1CC#N.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](CC#N)C3)n1)CCCN(c1ccccc1)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCCN(c1ccccc1)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCCNC2.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-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;bromobenzene;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-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-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 LPPWGEKZBLKRIW-MFLXNREQSA-N. The full InChI is InChI=1S/C34H41N7O3.C29H37N7O2.C28H37N7O3.C27H36N6O.C6H5Br.C3H3ClO.8H2S/c1-38-18-8-14-29(38)25-43-33-36-31-23-39(27-12-6-3-7-13-27)19-9-15-30(31)32(37-33)40-20-21-41(28(22-40)16-17-35)34(42)44-24-26-10-4-2-5-11-26;1-3-27(37)36-18-17-35(19-23(36)13-14-30)28-25-12-8-16-34(22-9-5-4-6-10-22)20-26(25)31-29(32-28)38-21-24-11-7-15-33(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;1-31-15-6-11-23(31)20-34-27-29-25-19-32(22-9-3-2-4-10-22)16-7-12-24(25)26(30-27)33-17-5-8-21(18-33)13-14-28;7-6-4-2-1-3-5-6;1-2-3(4)5;;;;;;;;/h2-7,10-13,28-29H,8-9,14-16,18-25H2,1H3;3-6,9-10,23-24H,1,7-8,11-13,15-21H2,2H3;2-4,7-8,22-23,30H,5-6,9-11,13-20H2,1H3;2-4,9-10,21,23H,5-8,11-13,15-20H2,1H3;1-5H;2H,1H2;8*1H2/t28-,29-;23-,24-;22-,23-;21-,23-;;;;;;;;;;/m0000........../s1.

What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-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;bromobenzene;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-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-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-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;bromobenzene;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-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-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 2611.87 g/mol, XLogP of 18.71, 29 rotatable bonds, 1 hydrogen bond donors, and 34 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-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;bromobenzene;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-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-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 159419830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).