2-[(2S)-4-[7-[4-[(5S)-5-[[7-[5-[(5S)-5-[[7-(2-chloro-3-fluorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-difluorophenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C88H100ClF3N22O5 — CID 146478459

About 2-[(2S)-4-[7-[4-[(5S)-5-[[7-[5-[(5S)-5-[[7-(2-chloro-3-fluorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-difluorophenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[4-[(5S)-5-[[7-[5-[(5S)-5-[[7-(2-chloro-3-fluorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-difluorophenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 146478459) has the molecular formula C88H100ClF3N22O5 and a molecular weight of 1638.36 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[4-[(5S)-5-[[7-[5-[(5S)-5-[[7-(2-chloro-3-fluorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-difluorophenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[4-[(5S)-5-[[7-[5-[(5S)-5-[[7-(2-chloro-3-fluorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-difluorophenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 146478459
• Molecular Formula: C88H100ClF3N22O5
• Molecular Weight: 1638.36 g/mol
• Exact Mass: 1636.79
• IUPAC Name: 2-[(2S)-4-[7-[4-[(5S)-5-[[7-[5-[(5S)-5-[[7-(2-chloro-3-fluorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-difluorophenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(NC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)C=C)[C@@H](CC#N)C7)n5)CCN(c5cc(C7C[C@@H](COc8nc9c(c(N%10CCN(C(=O)C=C)[C@@H](CC#N)C%10)n8)CCN(c8cccc(F)c8Cl)C9)N(C)C7)cc(F)c5F)C6)N(C)C4)c4ccccc24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C88H100ClF3N22O5/c1-7-78(115)112-37-34-109(47-59(112)21-27-93)83-67-24-31-106(50-72(67)97-86(100-83)96-44-58-14-13-30-103(58)4)75-20-19-64(65-15-10-11-16-66(65)75)57-41-63(105(6)46-57)54-119-88-99-74-52-108(33-26-69(74)85(102-88)111-36-39-114(80(117)9-3)61(49-111)23-29-95)77-43-55(42-71(91)82(77)92)56-40-62(104(5)45-56)53-118-87-98-73-51-107(76-18-12-17-70(90)81(76)89)32-25-68(73)84(101-87)110-35-38-113(79(116)8-2)60(48-110)22-28-94/h7-12,15-20,42-43,56-63H,1-3,13-14,21-26,30-41,44-54H2,4-6H3,(H,96,97,100)/t56?,57?,58-,59-,60-,61-,62-,63-/m0/s1
• InChIKey: FJFAMMRZEOLTDM-ALCGLYNDSA-N
• XLogP: 9.56
• TPSA: 269.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1638.36
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	1
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-[4-[(5S)-5-[[7-[5-[(5S)-5-[[7-(2-chloro-3-fluorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-difluorophenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[4-[(5S)-5-[[7-[5-[(5S)-5-[[7-(2-chloro-3-fluorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-difluorophenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 146478459) is 2-[(2S)-4-[7-[4-[(5S)-5-[[7-[5-[(5S)-5-[[7-(2-chloro-3-fluorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-difluorophenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-[4-[(5S)-5-[[7-[5-[(5S)-5-[[7-(2-chloro-3-fluorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-difluorophenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[4-[(5S)-5-[[7-[5-[(5S)-5-[[7-(2-chloro-3-fluorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-difluorophenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(NC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)C=C)[C@@H](CC#N)C7)n5)CCN(c5cc(C7C[C@@H](COc8nc9c(c(N%10CCN(C(=O)C=C)[C@@H](CC#N)C%10)n8)CCN(c8cccc(F)c8Cl)C9)N(C)C7)cc(F)c5F)C6)N(C)C4)c4ccccc24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-[4-[(5S)-5-[[7-[5-[(5S)-5-[[7-(2-chloro-3-fluorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-difluorophenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is FJFAMMRZEOLTDM-ALCGLYNDSA-N. The full InChI is InChI=1S/C88H100ClF3N22O5/c1-7-78(115)112-37-34-109(47-59(112)21-27-93)83-67-24-31-106(50-72(67)97-86(100-83)96-44-58-14-13-30-103(58)4)75-20-19-64(65-15-10-11-16-66(65)75)57-41-63(105(6)46-57)54-119-88-99-74-52-108(33-26-69(74)85(102-88)111-36-39-114(80(117)9-3)61(49-111)23-29-95)77-43-55(42-71(91)82(77)92)56-40-62(104(5)45-56)53-118-87-98-73-51-107(76-18-12-17-70(90)81(76)89)32-25-68(73)84(101-87)110-35-38-113(79(116)8-2)60(48-110)22-28-94/h7-12,15-20,42-43,56-63H,1-3,13-14,21-26,30-41,44-54H2,4-6H3,(H,96,97,100)/t56?,57?,58-,59-,60-,61-,62-,63-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-[4-[(5S)-5-[[7-[5-[(5S)-5-[[7-(2-chloro-3-fluorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-difluorophenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[4-[(5S)-5-[[7-[5-[(5S)-5-[[7-(2-chloro-3-fluorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-difluorophenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 1638.36 g/mol, XLogP of 9.56, 23 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[4-[(5S)-5-[[7-[5-[(5S)-5-[[7-(2-chloro-3-fluorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-difluorophenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 146478459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).