2-[(2S)-4-[2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,4,4-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane

C101H133F3N22O6S7 — CID 157267851

About 2-[(2S)-4-[2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,4,4-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane

2-[(2S)-4-[2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,4,4-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane (PubChem CID 157267851) has the molecular formula C101H133F3N22O6S7 and a molecular weight of 2032.79 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,4,4-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,4,4-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane
• PubChem CID: 157267851
• Molecular Formula: C101H133F3N22O6S7
• Molecular Weight: 2032.79 g/mol
• Exact Mass: 2030.88
• IUPAC Name: 2-[(2S)-4-[2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,4,4-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CC(C)(C)CN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ncc4ccccc24)C3)C[C@@H]1CC#N.C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3C[C@H](C)CN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.S.S.S.S.S.S.S
• InChI: InChI=1S/C35H42FN7O2.C34H40FN7O2.C32H37FN8O2.7H2S/c1-23-8-6-9-25-10-7-11-30(31(23)25)41-15-13-28-29(20-41)38-34(45-21-27-18-35(3,4)22-40(27)5)39-32(28)42-16-17-43(33(44)24(2)36)26(19-42)12-14-37;1-22-17-27(39(4)18-22)21-44-34-37-29-20-40(30-10-6-9-25-8-5-7-23(2)31(25)30)14-12-28(29)32(38-34)41-15-16-42(33(43)24(3)35)26(19-41)11-13-36;1-21(33)31(42)41-16-15-40(18-24(41)10-12-34)30-27-11-14-39(29-22(2)35-17-23-7-4-5-9-26(23)29)19-28(27)36-32(37-30)43-20-25-8-6-13-38(25)3;;;;;;;/h6-11,26-27H,2,12-13,15-22H2,1,3-5H3;5-10,22,26-27H,3,11-12,14-21H2,1-2,4H3;4-5,7,9,17,24-25H,1,6,8,10-11,13-16,18-20H2,2-3H3;7*1H2/t26-,27-;22-,26-,27-;24-,25-;;;;;;;/m000......./s1
• InChIKey: AYEUTZYMRJKZEY-LMCVUQATSA-N
• XLogP: 14.23
• TPSA: 279.38 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2032.79
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,4,4-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane?

The IUPAC name of 2-[(2S)-4-[2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,4,4-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane (CID 157267851) is 2-[(2S)-4-[2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,4,4-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,4,4-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,4,4-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CC(C)(C)CN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ncc4ccccc24)C3)C[C@@H]1CC#N.C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3C[C@H](C)CN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.S.S.S.S.S.S.S.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,4,4-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane?

The InChIKey is AYEUTZYMRJKZEY-LMCVUQATSA-N. The full InChI is InChI=1S/C35H42FN7O2.C34H40FN7O2.C32H37FN8O2.7H2S/c1-23-8-6-9-25-10-7-11-30(31(23)25)41-15-13-28-29(20-41)38-34(45-21-27-18-35(3,4)22-40(27)5)39-32(28)42-16-17-43(33(44)24(2)36)26(19-42)12-14-37;1-22-17-27(39(4)18-22)21-44-34-37-29-20-40(30-10-6-9-25-8-5-7-23(2)31(25)30)14-12-28(29)32(38-34)41-15-16-42(33(43)24(3)35)26(19-41)11-13-36;1-21(33)31(42)41-16-15-40(18-24(41)10-12-34)30-27-11-14-39(29-22(2)35-17-23-7-4-5-9-26(23)29)19-28(27)36-32(37-30)43-20-25-8-6-13-38(25)3;;;;;;;/h6-11,26-27H,2,12-13,15-22H2,1,3-5H3;5-10,22,26-27H,3,11-12,14-21H2,1-2,4H3;4-5,7,9,17,24-25H,1,6,8,10-11,13-16,18-20H2,2-3H3;7*1H2/t26-,27-;22-,26-,27-;24-,25-;;;;;;;/m000......./s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,4,4-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane?

2-[(2S)-4-[2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,4,4-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane has a molecular weight of 2032.79 g/mol, XLogP of 14.23, 21 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,4,4-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane is sourced from PubChem (CID 157267851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).