2-[(2S)-4-[7-[8-chloro-4-[(5S)-5-[[7-(5,6-dimethyl-1H-indazol-4-yl)-4-(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-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C62H72ClF2N15O4 — CID 146478417

About 2-[(2S)-4-[7-[8-chloro-4-[(5S)-5-[[7-(5,6-dimethyl-1H-indazol-4-yl)-4-(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-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[8-chloro-4-[(5S)-5-[[7-(5,6-dimethyl-1H-indazol-4-yl)-4-(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-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 146478417) has the molecular formula C62H72ClF2N15O4 and a molecular weight of 1164.81 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[8-chloro-4-[(5S)-5-[[7-(5,6-dimethyl-1H-indazol-4-yl)-4-(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-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-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-[8-chloro-4-[(5S)-5-[[7-(5,6-dimethyl-1H-indazol-4-yl)-4-(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-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 146478417
• Molecular Formula: C62H72ClF2N15O4
• Molecular Weight: 1164.81 g/mol
• Exact Mass: 1163.55
• IUPAC Name: 2-[(2S)-4-[7-[8-chloro-4-[(5S)-5-[[7-(5,6-dimethyl-1H-indazol-4-yl)-4-(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-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(c4ccc(N5CCc6c(nc(OCCN7CCC(F)(F)CC7)nc6N6CCN(C(=O)C=C)[C@@H](CC#N)C6)C5)c5c(Cl)cccc45)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ncc24)C3)CC1
• InChI: InChI=1S/C62H72ClF2N15O4/c1-6-54(81)75-23-25-76(26-24-75)58-46-15-20-78(57-40(4)39(3)31-50-48(57)33-67-72-50)37-52(46)69-61(70-58)84-38-43-32-41(34-73(43)5)44-11-12-53(56-45(44)9-8-10-49(56)63)77-19-14-47-51(36-77)68-60(83-30-29-74-21-16-62(64,65)17-22-74)71-59(47)79-27-28-80(55(82)7-2)42(35-79)13-18-66/h6-12,31,33,41-43H,1-2,13-17,19-30,32,34-38H2,3-5H3,(H,67,72)/t41?,42-,43-/m0/s1
• InChIKey: OENIMVYJOWRARF-ZLTWWWLTSA-N
• XLogP: 7.62
• TPSA: 182.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.81
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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-chloro-4-[(5S)-5-[[7-(5,6-dimethyl-1H-indazol-4-yl)-4-(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-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-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-[8-chloro-4-[(5S)-5-[[7-(5,6-dimethyl-1H-indazol-4-yl)-4-(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-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 146478417) is 2-[(2S)-4-[7-[8-chloro-4-[(5S)-5-[[7-(5,6-dimethyl-1H-indazol-4-yl)-4-(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-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-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-[8-chloro-4-[(5S)-5-[[7-(5,6-dimethyl-1H-indazol-4-yl)-4-(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-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-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-[8-chloro-4-[(5S)-5-[[7-(5,6-dimethyl-1H-indazol-4-yl)-4-(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-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(c4ccc(N5CCc6c(nc(OCCN7CCC(F)(F)CC7)nc6N6CCN(C(=O)C=C)[C@@H](CC#N)C6)C5)c5c(Cl)cccc45)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ncc24)C3)CC1.

What is the InChIKey of 2-[(2S)-4-[7-[8-chloro-4-[(5S)-5-[[7-(5,6-dimethyl-1H-indazol-4-yl)-4-(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-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is OENIMVYJOWRARF-ZLTWWWLTSA-N. The full InChI is InChI=1S/C62H72ClF2N15O4/c1-6-54(81)75-23-25-76(26-24-75)58-46-15-20-78(57-40(4)39(3)31-50-48(57)33-67-72-50)37-52(46)69-61(70-58)84-38-43-32-41(34-73(43)5)44-11-12-53(56-45(44)9-8-10-49(56)63)77-19-14-47-51(36-77)68-60(83-30-29-74-21-16-62(64,65)17-22-74)71-59(47)79-27-28-80(55(82)7-2)42(35-79)13-18-66/h6-12,31,33,41-43H,1-2,13-17,19-30,32,34-38H2,3-5H3,(H,67,72)/t41?,42-,43-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-[8-chloro-4-[(5S)-5-[[7-(5,6-dimethyl-1H-indazol-4-yl)-4-(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-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[8-chloro-4-[(5S)-5-[[7-(5,6-dimethyl-1H-indazol-4-yl)-4-(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-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 1164.81 g/mol, XLogP of 7.62, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[8-chloro-4-[(5S)-5-[[7-(5,6-dimethyl-1H-indazol-4-yl)-4-(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-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 146478417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).