2-[4-[(6R)-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C34H39ClFN7O3 — CID 165173822

About 2-[4-[(6R)-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[(6R)-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 165173822) has the molecular formula C34H39ClFN7O3 and a molecular weight of 648.18 g/mol. Its IUPAC name is 2-[4-[(6R)-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(6R)-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 165173822
• Molecular Formula: C34H39ClFN7O3
• Molecular Weight: 648.18 g/mol
• Exact Mass: 647.28
• IUPAC Name: 2-[4-[(6R)-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3(CN(C)C)COC3)nc3c2C[C@@H](C)N(c2cccc4ccc(F)c(Cl)c24)C3)CC1CC#N
• InChI: InChI=1S/C34H39ClFN7O3/c1-5-29(44)42-14-13-41(16-24(42)11-12-37)32-25-15-22(2)43(28-8-6-7-23-9-10-26(36)31(35)30(23)28)17-27(25)38-33(39-32)46-21-34(18-40(3)4)19-45-20-34/h5-10,22,24H,1,11,13-21H2,2-4H3/t22-,24?/m1/s1
• InChIKey: ANOHXQQTQFBCEQ-LETIRJCYSA-N
• XLogP: 4.45
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.18
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(6R)-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 165173822) is 2-[4-[(6R)-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-6-methyl-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-[4-[(6R)-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[(6R)-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3(CN(C)C)COC3)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-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is ANOHXQQTQFBCEQ-LETIRJCYSA-N. The full InChI is InChI=1S/C34H39ClFN7O3/c1-5-29(44)42-14-13-41(16-24(42)11-12-37)32-25-15-22(2)43(28-8-6-7-23-9-10-26(36)31(35)30(23)28)17-27(25)38-33(39-32)46-21-34(18-40(3)4)19-45-20-34/h5-10,22,24H,1,11,13-21H2,2-4H3/t22-,24?/m1/s1.

What are the key properties of 2-[4-[(6R)-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[(6R)-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 648.18 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6R)-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]oxetan-3-yl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 165173822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).