2-[4-[(6S)-7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C34H39ClFN7O2 — CID 165174230

About 2-[4-[(6S)-7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[4-[(6S)-7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 165174230) has the molecular formula C34H39ClFN7O2 and a molecular weight of 632.18 g/mol. Its IUPAC name is 2-[4-[(6S)-7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-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-[4-[(6S)-7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 165174230
• Molecular Formula: C34H39ClFN7O2
• Molecular Weight: 632.18 g/mol
• Exact Mass: 631.28
• IUPAC Name: 2-[4-[(6S)-7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-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(OCC3(CN(C)C)CC3)nc3c2C[C@H](C)N(c2cccc4cccc(Cl)c24)C3)CC1CC#N
• InChI: InChI=1S/C34H39ClFN7O2/c1-22-17-26-28(19-43(22)29-10-6-8-24-7-5-9-27(35)30(24)29)38-33(45-21-34(12-13-34)20-40(3)4)39-31(26)41-15-16-42(32(44)23(2)36)25(18-41)11-14-37/h5-10,22,25H,2,11-13,15-21H2,1,3-4H3/t22-,25?/m0/s1
• InChIKey: GUWUJAKNCISPGJ-XADRRFQNSA-N
• XLogP: 5.37
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.18
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6S)-7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-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-[4-[(6S)-7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 165174230) is 2-[4-[(6S)-7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-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-[4-[(6S)-7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-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-[4-[(6S)-7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-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(OCC3(CN(C)C)CC3)nc3c2C[C@H](C)N(c2cccc4cccc(Cl)c24)C3)CC1CC#N.

What is the InChIKey of 2-[4-[(6S)-7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is GUWUJAKNCISPGJ-XADRRFQNSA-N. The full InChI is InChI=1S/C34H39ClFN7O2/c1-22-17-26-28(19-43(22)29-10-6-8-24-7-5-9-27(35)30(24)29)38-33(45-21-34(12-13-34)20-40(3)4)39-31(26)41-15-16-42(32(44)23(2)36)25(18-41)11-14-37/h5-10,22,25H,2,11-13,15-21H2,1,3-4H3/t22-,25?/m0/s1.

What are the key properties of 2-[4-[(6S)-7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[4-[(6S)-7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-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 632.18 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6S)-7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-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 165174230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).