2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4-difluorobut-2-enoyl]piperazin-2-yl]acetonitrile

C95H108ClF8N21O6 — CID 146478322

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4-difluorobut-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4-difluorobut-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 146478322) has the molecular formula C95H108ClF8N21O6 and a molecular weight of 1827.49 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4-difluorobut-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4-difluorobut-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 146478322
• Molecular Formula: C95H108ClF8N21O6
• Molecular Weight: 1827.49 g/mol
• Exact Mass: 1825.84
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4-difluorobut-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: C=C(C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)/C=C/C(F)(F)F)[C@@H](CC#N)C7)n5)CCN(c5cc(C7C[C@@H](COc8nc9c(c(N%10CCN(C(=O)/C=C/C(F)F)[C@@H](CC#N)C%10)n8)CCN(c8cccc%10cccc(Cl)c8%10)C9)N(C)C7)cc(C)c5C)C6)N(C)C4)cc(C)c2C)C3)C[C@@H]1CC#N)C(F)(F)F
• InChI: InChI=1S/C95H108ClF8N21O6/c1-57-40-63(44-81(59(57)3)118-33-25-75-78(52-118)109-91(129-54-70-14-11-30-114(70)6)111-89(75)122-36-39-125(69(50-122)22-29-107)90(128)61(5)95(102,103)104)66-43-72(116(8)47-66)56-131-93-110-79-53-119(32-24-74(79)88(113-93)121-35-38-124(68(49-121)21-28-106)85(127)19-26-94(99,100)101)82-45-64(41-58(2)60(82)4)65-42-71(115(7)46-65)55-130-92-108-77-51-117(80-16-10-13-62-12-9-15-76(96)86(62)80)31-23-73(77)87(112-92)120-34-37-123(67(48-120)20-27-105)84(126)18-17-83(97)98/h9-10,12-13,15-19,26,40-41,44-45,65-72,83H,5,11,14,20-25,30-39,42-43,46-56H2,1-4,6-8H3/b18-17+,26-19+/t65?,66?,67-,68-,69-,70-,71-,72-/m0/s1
• InChIKey: XXTBZBMTNVDSMR-LOERVLPGSA-N
• XLogP: 12.84
• TPSA: 266.49 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1827.49
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4-difluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4-difluorobut-2-enoyl]piperazin-2-yl]acetonitrile (CID 146478322) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4-difluorobut-2-enoyl]piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4-difluorobut-2-enoyl]piperazin-2-yl]acetonitrile is C=C(C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)/C=C/C(F)(F)F)[C@@H](CC#N)C7)n5)CCN(c5cc(C7C[C@@H](COc8nc9c(c(N%10CCN(C(=O)/C=C/C(F)F)[C@@H](CC#N)C%10)n8)CCN(c8cccc%10cccc(Cl)c8%10)C9)N(C)C7)cc(C)c5C)C6)N(C)C4)cc(C)c2C)C3)C[C@@H]1CC#N)C(F)(F)F.

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

The InChIKey is XXTBZBMTNVDSMR-LOERVLPGSA-N. The full InChI is InChI=1S/C95H108ClF8N21O6/c1-57-40-63(44-81(59(57)3)118-33-25-75-78(52-118)109-91(129-54-70-14-11-30-114(70)6)111-89(75)122-36-39-125(69(50-122)22-29-107)90(128)61(5)95(102,103)104)66-43-72(116(8)47-66)56-131-93-110-79-53-119(32-24-74(79)88(113-93)121-35-38-124(68(49-121)21-28-106)85(127)19-26-94(99,100)101)82-45-64(41-58(2)60(82)4)65-42-71(115(7)46-65)55-130-92-108-77-51-117(80-16-10-13-62-12-9-15-76(96)86(62)80)31-23-73(77)87(112-92)120-34-37-123(67(48-120)20-27-105)84(126)18-17-83(97)98/h9-10,12-13,15-19,26,40-41,44-45,65-72,83H,5,11,14,20-25,30-39,42-43,46-56H2,1-4,6-8H3/b18-17+,26-19+/t65?,66?,67-,68-,69-,70-,71-,72-/m0/s1.

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

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4-difluorobut-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 1827.49 g/mol, XLogP of 12.84, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4-difluorobut-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146478322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).