2-[4-[(6R)-7-(8-chloro-7-fluoronaphthalen-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

C34H38ClF2N7O2 — CID 165174242

About 2-[4-[(6R)-7-(8-chloro-7-fluoronaphthalen-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-[(6R)-7-(8-chloro-7-fluoronaphthalen-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 165174242) has the molecular formula C34H38ClF2N7O2 and a molecular weight of 650.17 g/mol. Its IUPAC name is 2-[4-[(6R)-7-(8-chloro-7-fluoronaphthalen-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-[(6R)-7-(8-chloro-7-fluoronaphthalen-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: 165174242
• Molecular Formula: C34H38ClF2N7O2
• Molecular Weight: 650.17 g/mol
• Exact Mass: 649.27
• IUPAC Name: 2-[4-[(6R)-7-(8-chloro-7-fluoronaphthalen-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(c2cccc4ccc(F)c(Cl)c24)C3)CC1CC#N
• InChI: InChI=1S/C34H38ClF2N7O2/c1-21-16-25-27(18-44(21)28-7-5-6-23-8-9-26(37)30(35)29(23)28)39-33(46-20-34(11-12-34)19-41(3)4)40-31(25)42-14-15-43(32(45)22(2)36)24(17-42)10-13-38/h5-9,21,24H,2,10-12,14-20H2,1,3-4H3/t21-,24?/m1/s1
• InChIKey: CLLYLNOTQUNFTC-CILPGNKCSA-N
• XLogP: 5.51
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.17
LogP ≤ 5	5.51
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-[(6R)-7-(8-chloro-7-fluoronaphthalen-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-[(6R)-7-(8-chloro-7-fluoronaphthalen-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 165174242) is 2-[4-[(6R)-7-(8-chloro-7-fluoronaphthalen-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-[(6R)-7-(8-chloro-7-fluoronaphthalen-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-[(6R)-7-(8-chloro-7-fluoronaphthalen-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(c2cccc4ccc(F)c(Cl)c24)C3)CC1CC#N.

What is the InChIKey of 2-[4-[(6R)-7-(8-chloro-7-fluoronaphthalen-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 CLLYLNOTQUNFTC-CILPGNKCSA-N. The full InChI is InChI=1S/C34H38ClF2N7O2/c1-21-16-25-27(18-44(21)28-7-5-6-23-8-9-26(37)30(35)29(23)28)39-33(46-20-34(11-12-34)19-41(3)4)40-31(25)42-14-15-43(32(45)22(2)36)24(17-42)10-13-38/h5-9,21,24H,2,10-12,14-20H2,1,3-4H3/t21-,24?/m1/s1.

What are the key properties of 2-[4-[(6R)-7-(8-chloro-7-fluoronaphthalen-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-[(6R)-7-(8-chloro-7-fluoronaphthalen-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 650.17 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6R)-7-(8-chloro-7-fluoronaphthalen-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 165174242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).