2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-hydroxyethyl)pyrrolidin-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

C100H110ClF4N21O6S — CID 146478465

About 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-hydroxyethyl)pyrrolidin-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)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-hydroxyethyl)pyrrolidin-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 (PubChem CID 146478465) has the molecular formula C100H110ClF4N21O6S and a molecular weight of 1845.63 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-hydroxyethyl)pyrrolidin-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.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-hydroxyethyl)pyrrolidin-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
• PubChem CID: 146478465
• Molecular Formula: C100H110ClF4N21O6S
• Molecular Weight: 1845.63 g/mol
• Exact Mass: 1843.83
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-hydroxyethyl)pyrrolidin-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
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CC(c4cc(N5CCc6c(nc(OC[C@@H]7CC(c8cc(N9CCc%10c(nc(SC[C@@H]%11CCCN%11C)nc%10N%10CCN(C(=O)C(=C)F)[C@@H](CC#N)C%10)C9)c9c(C)cccc9c8)CN7CCF)nc6N6CCN(C(=O)C(=C)F)[C@@H](CC#N)C6)C5)c5c(Cl)cccc5c4)CN3CCO)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C100H110ClF4N21O6S/c1-61-12-7-14-66-15-10-20-86(89(61)66)118-32-24-79-83(55-118)109-98(112-92(79)121-36-39-124(95(128)63(3)103)73(52-121)21-28-106)132-59-78-47-72(51-117(78)42-43-127)70-45-68-17-9-19-82(101)91(68)88(49-70)120-34-25-80-84(56-120)110-99(113-93(80)122-37-40-125(96(129)64(4)104)74(53-122)22-29-107)131-58-77-46-71(50-116(77)35-27-102)69-44-67-16-8-13-62(2)90(67)87(48-69)119-33-26-81-85(57-119)111-100(133-60-76-18-11-31-115(76)6)114-94(81)123-38-41-126(97(130)65(5)105)75(54-123)23-30-108/h7-10,12-17,19-20,44-45,48-49,71-78,127H,3-5,11,18,21-27,31-43,46-47,50-60H2,1-2,6H3/t71?,72?,73-,74-,75-,76-,77-,78-/m0/s1
• InChIKey: FDYHOEMNPLSZDO-ZTZXSZPRSA-N
• XLogP: 13.34
• TPSA: 277.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1845.63
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	1
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)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-hydroxyethyl)pyrrolidin-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?

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-hydroxyethyl)pyrrolidin-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 (CID 146478465) is 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-hydroxyethyl)pyrrolidin-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.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-hydroxyethyl)pyrrolidin-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?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-hydroxyethyl)pyrrolidin-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 is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CC(c4cc(N5CCc6c(nc(OC[C@@H]7CC(c8cc(N9CCc%10c(nc(SC[C@@H]%11CCCN%11C)nc%10N%10CCN(C(=O)C(=C)F)[C@@H](CC#N)C%10)C9)c9c(C)cccc9c8)CN7CCF)nc6N6CCN(C(=O)C(=C)F)[C@@H](CC#N)C6)C5)c5c(Cl)cccc5c4)CN3CCO)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-hydroxyethyl)pyrrolidin-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?

The InChIKey is FDYHOEMNPLSZDO-ZTZXSZPRSA-N. The full InChI is InChI=1S/C100H110ClF4N21O6S/c1-61-12-7-14-66-15-10-20-86(89(61)66)118-32-24-79-83(55-118)109-98(112-92(79)121-36-39-124(95(128)63(3)103)73(52-121)21-28-106)132-59-78-47-72(51-117(78)42-43-127)70-45-68-17-9-19-82(101)91(68)88(49-70)120-34-25-80-84(56-120)110-99(113-93(80)122-37-40-125(96(129)64(4)104)74(53-122)22-29-107)131-58-77-46-71(50-116(77)35-27-102)69-44-67-16-8-13-62(2)90(67)87(48-69)119-33-26-81-85(57-119)111-100(133-60-76-18-11-31-115(76)6)114-94(81)123-38-41-126(97(130)65(5)105)75(54-123)23-30-108/h7-10,12-17,19-20,44-45,48-49,71-78,127H,3-5,11,18,21-27,31-43,46-47,50-60H2,1-2,6H3/t71?,72?,73-,74-,75-,76-,77-,78-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-hydroxyethyl)pyrrolidin-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)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-hydroxyethyl)pyrrolidin-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 has a molecular weight of 1845.63 g/mol, XLogP of 13.34, 27 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-hydroxyethyl)pyrrolidin-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 is sourced from PubChem (CID 146478465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).