2-bromobenzonitrile;2-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-phenylethanone;2-[4-[(3R)-3-(isocyanomethyl)-4-phenacylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;prop-2-enoyl prop-2-enoate;sulfane

C130H166BrN31O10S8 — CID 158312284

About 2-bromobenzonitrile;2-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-phenylethanone;2-[4-[(3R)-3-(isocyanomethyl)-4-phenacylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;prop-2-enoyl prop-2-enoate;sulfane

2-bromobenzonitrile;2-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-phenylethanone;2-[4-[(3R)-3-(isocyanomethyl)-4-phenacylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 158312284) has the molecular formula C130H166BrN31O10S8 and a molecular weight of 2659.40 g/mol. Its IUPAC name is 2-bromobenzonitrile;2-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-phenylethanone;2-[4-[(3R)-3-(isocyanomethyl)-4-phenacylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

• Compound Name: 2-bromobenzonitrile;2-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-phenylethanone;2-[4-[(3R)-3-(isocyanomethyl)-4-phenacylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;prop-2-enoyl prop-2-enoate;sulfane
• PubChem CID: 158312284
• Molecular Formula: C130H166BrN31O10S8
• Molecular Weight: 2659.40 g/mol
• Exact Mass: 2656.04
• IUPAC Name: 2-bromobenzonitrile;2-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-phenylethanone;2-[4-[(3R)-3-(isocyanomethyl)-4-phenacylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;prop-2-enoyl prop-2-enoate;sulfane
• SMILES: C=CC(=O)OC(=O)C=C.N#Cc1ccccc1Br.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccccc2C#N)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccccc2C#N)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccccc2C#N)C3)CCN1CC(=O)c1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1CC(=O)c1ccccc1
• InChI: InChI=1S/C34H38N8O2.C29H34N8O2.C27H35N7O2.C27H33N7O.C7H4BrN.C6H6O3.8H2S/c1-36-20-28-21-42(18-17-40(28)23-32(43)25-9-4-3-5-10-25)33-29-14-16-41(31-13-7-6-11-26(31)19-35)22-30(29)37-34(38-33)44-24-27-12-8-15-39(27)2;1-4-27(38)37-15-14-36(18-23(37)17-31-2)28-24-11-13-35(26-10-6-5-8-21(26)16-30)19-25(24)32-29(33-28)39-20-22-9-7-12-34(22)3;1-28-15-22-17-34(14-13-33(22)18-25(35)20-7-4-3-5-8-20)26-23-10-11-29-16-24(23)30-27(31-26)36-19-21-9-6-12-32(21)2;1-29-16-20-7-5-13-34(17-20)26-23-11-14-33(25-10-4-3-8-21(25)15-28)18-24(23)30-27(31-26)35-19-22-9-6-12-32(22)2;8-7-4-2-1-3-6(7)5-9;1-3-5(7)9-6(8)4-2;;;;;;;;/h3-7,9-11,13,27-28H,8,12,14-18,20-24H2,2H3;4-6,8,10,22-23H,1,7,9,11-15,17-20H2,3H3;3-5,7-8,21-22,29H,6,9-19H2,2H3;3-4,8,10,20,22H,5-7,9,11-14,16-19H2,2H3;1-4H;3-4H,1-2H2;8*1H2/t27-,28-;22-,23-;21-,22-;20-,22-;;;;;;;;;;/m0000........../s1
• InChIKey: GNVAITYYEBZOLN-FEVRYDTASA-N
• XLogP: 15.24
• TPSA: 404.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 32
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2659.40
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 2-bromobenzonitrile;2-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-phenylethanone;2-[4-[(3R)-3-(isocyanomethyl)-4-phenacylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;prop-2-enoyl prop-2-enoate;sulfane?

The IUPAC name of 2-bromobenzonitrile;2-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-phenylethanone;2-[4-[(3R)-3-(isocyanomethyl)-4-phenacylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;prop-2-enoyl prop-2-enoate;sulfane (CID 158312284) is 2-bromobenzonitrile;2-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-phenylethanone;2-[4-[(3R)-3-(isocyanomethyl)-4-phenacylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;prop-2-enoyl prop-2-enoate;sulfane.

What is the SMILES notation for 2-bromobenzonitrile;2-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-phenylethanone;2-[4-[(3R)-3-(isocyanomethyl)-4-phenacylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;prop-2-enoyl prop-2-enoate;sulfane?

The canonical SMILES for 2-bromobenzonitrile;2-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-phenylethanone;2-[4-[(3R)-3-(isocyanomethyl)-4-phenacylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;prop-2-enoyl prop-2-enoate;sulfane is C=CC(=O)OC(=O)C=C.N#Cc1ccccc1Br.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccccc2C#N)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccccc2C#N)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccccc2C#N)C3)CCN1CC(=O)c1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1CC(=O)c1ccccc1.

What is the InChIKey of 2-bromobenzonitrile;2-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-phenylethanone;2-[4-[(3R)-3-(isocyanomethyl)-4-phenacylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;prop-2-enoyl prop-2-enoate;sulfane?

The InChIKey is GNVAITYYEBZOLN-FEVRYDTASA-N. The full InChI is InChI=1S/C34H38N8O2.C29H34N8O2.C27H35N7O2.C27H33N7O.C7H4BrN.C6H6O3.8H2S/c1-36-20-28-21-42(18-17-40(28)23-32(43)25-9-4-3-5-10-25)33-29-14-16-41(31-13-7-6-11-26(31)19-35)22-30(29)37-34(38-33)44-24-27-12-8-15-39(27)2;1-4-27(38)37-15-14-36(18-23(37)17-31-2)28-24-11-13-35(26-10-6-5-8-21(26)16-30)19-25(24)32-29(33-28)39-20-22-9-7-12-34(22)3;1-28-15-22-17-34(14-13-33(22)18-25(35)20-7-4-3-5-8-20)26-23-10-11-29-16-24(23)30-27(31-26)36-19-21-9-6-12-32(21)2;1-29-16-20-7-5-13-34(17-20)26-23-11-14-33(25-10-4-3-8-21(25)15-28)18-24(23)30-27(31-26)35-19-22-9-6-12-32(22)2;8-7-4-2-1-3-6(7)5-9;1-3-5(7)9-6(8)4-2;;;;;;;;/h3-7,9-11,13,27-28H,8,12,14-18,20-24H2,2H3;4-6,8,10,22-23H,1,7,9,11-15,17-20H2,3H3;3-5,7-8,21-22,29H,6,9-19H2,2H3;3-4,8,10,20,22H,5-7,9,11-14,16-19H2,2H3;1-4H;3-4H,1-2H2;8*1H2/t27-,28-;22-,23-;21-,22-;20-,22-;;;;;;;;;;/m0000........../s1.

What are the key properties of 2-bromobenzonitrile;2-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-phenylethanone;2-[4-[(3R)-3-(isocyanomethyl)-4-phenacylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;prop-2-enoyl prop-2-enoate;sulfane?

2-bromobenzonitrile;2-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-phenylethanone;2-[4-[(3R)-3-(isocyanomethyl)-4-phenacylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 2659.40 g/mol, XLogP of 15.24, 32 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromobenzonitrile;2-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-phenylethanone;2-[4-[(3R)-3-(isocyanomethyl)-4-phenacylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;2-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 158312284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).