benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-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-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;prop-2-enoyl chloride;sulfane

C131H183BrClN27O10S8 — CID 158122534

About benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-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-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;prop-2-enoyl chloride;sulfane

benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-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-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;prop-2-enoyl chloride;sulfane (PubChem CID 158122534) has the molecular formula C131H183BrClN27O10S8 and a molecular weight of 2667.98 g/mol. Its IUPAC name is benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-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-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;prop-2-enoyl chloride;sulfane.

Molecular Properties

• Compound Name: benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-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-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;prop-2-enoyl chloride;sulfane
• PubChem CID: 158122534
• Molecular Formula: C131H183BrClN27O10S8
• Molecular Weight: 2667.98 g/mol
• Exact Mass: 2664.13
• IUPAC Name: benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-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-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;prop-2-enoyl chloride;sulfane
• SMILES: C=CC(=O)Cl.Cc1ccccc1Br.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ccccc2C)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ccccc2C)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ccccc2C)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCNC3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C35H43N7O3.C30H39N7O2.C28H37N7O3.C28H38N6O.C7H7Br.C3H3ClO.8H2S/c1-26-11-7-8-16-32(26)40-18-10-15-30-31(23-40)37-34(44-25-28-14-9-17-39(28)3)38-33(30)41-19-20-42(29(22-41)21-36-2)35(43)45-24-27-12-5-4-6-13-27;1-5-28(38)37-17-16-36(19-24(37)18-31-3)29-25-12-9-15-35(27-13-7-6-10-22(27)2)20-26(25)32-30(33-29)39-21-23-11-8-14-34(23)4;1-29-16-23-18-34(14-15-35(23)28(36)38-19-21-8-4-3-5-9-21)26-24-11-6-12-30-17-25(24)31-27(32-26)37-20-22-10-7-13-33(22)2;1-21-9-4-5-13-26(21)33-15-8-12-24-25(19-33)30-28(35-20-23-11-7-14-32(23)3)31-27(24)34-16-6-10-22(18-34)17-29-2;1-6-4-2-3-5-7(6)8;1-2-3(4)5;;;;;;;;/h4-8,11-13,16,28-29H,9-10,14-15,17-25H2,1,3H3;5-7,10,13,23-24H,1,8-9,11-12,14-21H2,2,4H3;3-5,8-9,22-23,30H,6-7,10-20H2,2H3;4-5,9,13,22-23H,6-8,10-12,14-20H2,1,3H3;2-5H,1H3;2H,1H2;8*1H2/t28-,29-;23-,24-;2*22-,23-;;;;;;;;;;/m0000........../s1
• InChIKey: FRTUQTJNOGPYKR-KJCIZBGZSA-N
• XLogP: 19.97
• TPSA: 301.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2667.98
LogP ≤ 5	19.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-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-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;prop-2-enoyl chloride;sulfane?

The IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-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-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;prop-2-enoyl chloride;sulfane (CID 158122534) is benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-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-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;prop-2-enoyl chloride;sulfane.

What is the SMILES notation for benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-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-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;prop-2-enoyl chloride;sulfane?

The canonical SMILES for benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-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-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;prop-2-enoyl chloride;sulfane is C=CC(=O)Cl.Cc1ccccc1Br.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ccccc2C)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ccccc2C)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ccccc2C)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCNC3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-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-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;prop-2-enoyl chloride;sulfane?

The InChIKey is FRTUQTJNOGPYKR-KJCIZBGZSA-N. The full InChI is InChI=1S/C35H43N7O3.C30H39N7O2.C28H37N7O3.C28H38N6O.C7H7Br.C3H3ClO.8H2S/c1-26-11-7-8-16-32(26)40-18-10-15-30-31(23-40)37-34(44-25-28-14-9-17-39(28)3)38-33(30)41-19-20-42(29(22-41)21-36-2)35(43)45-24-27-12-5-4-6-13-27;1-5-28(38)37-17-16-36(19-24(37)18-31-3)29-25-12-9-15-35(27-13-7-6-10-22(27)2)20-26(25)32-30(33-29)39-21-23-11-8-14-34(23)4;1-29-16-23-18-34(14-15-35(23)28(36)38-19-21-8-4-3-5-9-21)26-24-11-6-12-30-17-25(24)31-27(32-26)37-20-22-10-7-13-33(22)2;1-21-9-4-5-13-26(21)33-15-8-12-24-25(19-33)30-28(35-20-23-11-7-14-32(23)3)31-27(24)34-16-6-10-22(18-34)17-29-2;1-6-4-2-3-5-7(6)8;1-2-3(4)5;;;;;;;;/h4-8,11-13,16,28-29H,9-10,14-15,17-25H2,1,3H3;5-7,10,13,23-24H,1,8-9,11-12,14-21H2,2,4H3;3-5,8-9,22-23,30H,6-7,10-20H2,2H3;4-5,9,13,22-23H,6-8,10-12,14-20H2,1,3H3;2-5H,1H3;2H,1H2;8*1H2/t28-,29-;23-,24-;2*22-,23-;;;;;;;;;;/m0000........../s1.

What are the key properties of benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-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-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;prop-2-enoyl chloride;sulfane?

benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-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-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;prop-2-enoyl chloride;sulfane has a molecular weight of 2667.98 g/mol, XLogP of 19.97, 29 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-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-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;prop-2-enoyl chloride;sulfane is sourced from PubChem (CID 158122534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).