benzyl (2S)-2-(cyanomethyl)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-fluoro-2-methylbenzene;2-[(3S)-1-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-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;prop-2-enoyl chloride;sulfane

C131H179BrClF4N27O10S8 — CID 157122639

About benzyl (2S)-2-(cyanomethyl)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-fluoro-2-methylbenzene;2-[(3S)-1-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-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;prop-2-enoyl chloride;sulfane

benzyl (2S)-2-(cyanomethyl)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-fluoro-2-methylbenzene;2-[(3S)-1-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-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;prop-2-enoyl chloride;sulfane (PubChem CID 157122639) has the molecular formula C131H179BrClF4N27O10S8 and a molecular weight of 2739.94 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-fluoro-2-methylbenzene;2-[(3S)-1-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-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;prop-2-enoyl chloride;sulfane.

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyanomethyl)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-fluoro-2-methylbenzene;2-[(3S)-1-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-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;prop-2-enoyl chloride;sulfane
• PubChem CID: 157122639
• Molecular Formula: C131H179BrClF4N27O10S8
• Molecular Weight: 2739.94 g/mol
• Exact Mass: 2736.09
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-fluoro-2-methylbenzene;2-[(3S)-1-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-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;prop-2-enoyl chloride;sulfane
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2cccc(F)c2C)C3)C[C@@H]1CC#N.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCCNC2.Cc1c(F)cccc1Br.Cc1c(F)cccc1N1CCCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCC[C@@H](CC#N)C2)C1.Cc1c(F)cccc1N1CCCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)C1.S.S.S.S.S.S.S.S
• InChI: InChI=1S/C35H42FN7O3.C30H38FN7O2.C28H37FN6O.C28H37N7O3.C7H6BrF.C3H3ClO.8H2S/c1-25-30(36)13-6-14-32(25)41-18-8-12-29-31(22-41)38-34(45-24-28-11-7-17-40(28)2)39-33(29)42-19-20-43(27(21-42)15-16-37)35(44)46-23-26-9-4-3-5-10-26;1-4-28(39)38-17-16-37(18-22(38)12-13-32)29-24-9-7-15-36(27-11-5-10-25(31)21(27)2)19-26(24)33-30(34-29)40-20-23-8-6-14-35(23)3;1-20-24(29)10-3-11-26(20)34-15-6-9-23-25(18-34)31-28(36-19-22-8-5-14-33(22)2)32-27(23)35-16-4-7-21(17-35)12-13-30;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;1-5-6(8)3-2-4-7(5)9;1-2-3(4)5;;;;;;;;/h3-6,9-10,13-14,27-28H,7-8,11-12,15,17-24H2,1-2H3;4-5,10-11,22-23H,1,6-9,12,14-20H2,2-3H3;3,10-11,21-22H,4-9,12,14-19H2,1-2H3;2-4,7-8,22-23,30H,5-6,9-11,13-20H2,1H3;2-4H,1H3;2H,1H2;8*1H2/t27-,28-;22-,23-;21-,22-;22-,23-;;;;;;;;;;/m0000........../s1
• InChIKey: AIDQFMLQBKCJEF-XTAFGWAWSA-N
• XLogP: 20.50
• TPSA: 379.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2739.94
LogP ≤ 5	20.50
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-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-fluoro-2-methylbenzene;2-[(3S)-1-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-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;prop-2-enoyl chloride;sulfane?

The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-fluoro-2-methylbenzene;2-[(3S)-1-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-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;prop-2-enoyl chloride;sulfane (CID 157122639) is benzyl (2S)-2-(cyanomethyl)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-fluoro-2-methylbenzene;2-[(3S)-1-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-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;prop-2-enoyl chloride;sulfane.

What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-fluoro-2-methylbenzene;2-[(3S)-1-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-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;prop-2-enoyl chloride;sulfane?

The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-fluoro-2-methylbenzene;2-[(3S)-1-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-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;prop-2-enoyl chloride;sulfane is C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2cccc(F)c2C)C3)C[C@@H]1CC#N.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCCNC2.Cc1c(F)cccc1Br.Cc1c(F)cccc1N1CCCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCC[C@@H](CC#N)C2)C1.Cc1c(F)cccc1N1CCCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)C1.S.S.S.S.S.S.S.S.

What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-fluoro-2-methylbenzene;2-[(3S)-1-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-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;prop-2-enoyl chloride;sulfane?

The InChIKey is AIDQFMLQBKCJEF-XTAFGWAWSA-N. The full InChI is InChI=1S/C35H42FN7O3.C30H38FN7O2.C28H37FN6O.C28H37N7O3.C7H6BrF.C3H3ClO.8H2S/c1-25-30(36)13-6-14-32(25)41-18-8-12-29-31(22-41)38-34(45-24-28-11-7-17-40(28)2)39-33(29)42-19-20-43(27(21-42)15-16-37)35(44)46-23-26-9-4-3-5-10-26;1-4-28(39)38-17-16-37(18-22(38)12-13-32)29-24-9-7-15-36(27-11-5-10-25(31)21(27)2)19-26(24)33-30(34-29)40-20-23-8-6-14-35(23)3;1-20-24(29)10-3-11-26(20)34-15-6-9-23-25(18-34)31-28(36-19-22-8-5-14-33(22)2)32-27(23)35-16-4-7-21(17-35)12-13-30;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;1-5-6(8)3-2-4-7(5)9;1-2-3(4)5;;;;;;;;/h3-6,9-10,13-14,27-28H,7-8,11-12,15,17-24H2,1-2H3;4-5,10-11,22-23H,1,6-9,12,14-20H2,2-3H3;3,10-11,21-22H,4-9,12,14-19H2,1-2H3;2-4,7-8,22-23,30H,5-6,9-11,13-20H2,1H3;2-4H,1H3;2H,1H2;8*1H2/t27-,28-;22-,23-;21-,22-;22-,23-;;;;;;;;;;/m0000........../s1.

What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-fluoro-2-methylbenzene;2-[(3S)-1-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-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;prop-2-enoyl chloride;sulfane?

benzyl (2S)-2-(cyanomethyl)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-fluoro-2-methylbenzene;2-[(3S)-1-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-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;prop-2-enoyl chloride;sulfane has a molecular weight of 2739.94 g/mol, XLogP of 20.50, 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-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-fluoro-2-methylbenzene;2-[(3S)-1-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-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;prop-2-enoyl chloride;sulfane is sourced from PubChem (CID 157122639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).