2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile

C99H112ClF6N21O7 — CID 146609761

About 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 146609761) has the molecular formula C99H112ClF6N21O7 and a molecular weight of 1857.57 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 146609761
• Molecular Formula: C99H112ClF6N21O7
• Molecular Weight: 1857.57 g/mol
• Exact Mass: 1855.86
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: COC/C=C/C(=O)N1CCN(c2nc(OC[C@@H]3CC(c4ccc(N5CCc6c(nc(OC[C@@H]7CC(c8cc(N9CCc%10c(nc(OC[C@@H]%11CCCN%11C)nc%10N%10CCN(C(=O)/C=C/C(F)(F)F)[C@@H](CC#N)C%10)C9)c9c(Cl)cccc9c8)CN7C)nc6N6CCN(C(=O)/C=C/C(F)(F)F)[C@@H](CC#N)C6)C5)c5c(C)cccc45)CN3C)nc3c2CCN(c2cccc(C)c2C)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C99H112ClF6N21O7/c1-62-13-9-19-84(64(62)3)119-37-28-77-81(56-119)110-96(114-92(77)122-40-43-125(69(53-122)25-33-107)87(128)20-12-46-131-7)134-61-74-49-68(52-118(74)6)75-21-22-85(90-63(2)14-8-17-76(75)90)120-38-29-78-82(57-120)111-97(115-93(78)123-41-44-126(70(54-123)26-34-108)88(129)23-31-98(101,102)103)133-60-73-48-67(51-117(73)5)66-47-65-15-10-18-80(100)91(65)86(50-66)121-39-30-79-83(58-121)112-95(132-59-72-16-11-36-116(72)4)113-94(79)124-42-45-127(71(55-124)27-35-109)89(130)24-32-99(104,105)106/h8-10,12-15,17-24,31-32,47,50,67-74H,11,16,25-30,36-46,48-49,51-61H2,1-7H3/b20-12+,31-23+,32-24+/t67?,68?,69-,70-,71-,72-,73-,74-/m0/s1
• InChIKey: HIJPFYVFHKRICK-IVRVZJFASA-N
• XLogP: 13.07
• TPSA: 275.72 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1857.57
LogP ≤ 5	13.07
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)-4-[4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile (CID 146609761) is 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile is COC/C=C/C(=O)N1CCN(c2nc(OC[C@@H]3CC(c4ccc(N5CCc6c(nc(OC[C@@H]7CC(c8cc(N9CCc%10c(nc(OC[C@@H]%11CCCN%11C)nc%10N%10CCN(C(=O)/C=C/C(F)(F)F)[C@@H](CC#N)C%10)C9)c9c(Cl)cccc9c8)CN7C)nc6N6CCN(C(=O)/C=C/C(F)(F)F)[C@@H](CC#N)C6)C5)c5c(C)cccc45)CN3C)nc3c2CCN(c2cccc(C)c2C)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is HIJPFYVFHKRICK-IVRVZJFASA-N. The full InChI is InChI=1S/C99H112ClF6N21O7/c1-62-13-9-19-84(64(62)3)119-37-28-77-81(56-119)110-96(114-92(77)122-40-43-125(69(53-122)25-33-107)87(128)20-12-46-131-7)134-61-74-49-68(52-118(74)6)75-21-22-85(90-63(2)14-8-17-76(75)90)120-38-29-78-82(57-120)111-97(115-93(78)123-41-44-126(70(54-123)26-34-108)88(129)23-31-98(101,102)103)133-60-73-48-67(51-117(73)5)66-47-65-15-10-18-80(100)91(65)86(50-66)121-39-30-79-83(58-121)112-95(132-59-72-16-11-36-116(72)4)113-94(79)124-42-45-127(71(55-124)27-35-109)89(130)24-32-99(104,105)106/h8-10,12-15,17-24,31-32,47,50,67-74H,11,16,25-30,36-46,48-49,51-61H2,1-7H3/b20-12+,31-23+,32-24+/t67?,68?,69-,70-,71-,72-,73-,74-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 1857.57 g/mol, XLogP of 13.07, 25 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)-4-[4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146609761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).