1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C42H47F4N7O4 — CID 164535386

About 1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 164535386) has the molecular formula C42H47F4N7O4 and a molecular weight of 789.88 g/mol. Its IUPAC name is 1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: 1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 164535386
• Molecular Formula: C42H47F4N7O4
• Molecular Weight: 789.88 g/mol
• Exact Mass: 789.36
• IUPAC Name: 1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3ncc4c(N5CCCC(C)(O)C5)nc(OC[C@@H]5CCCN5C)nc4c3F)n2)cc1
• InChI: InChI=1S/C42H47F4N7O4/c1-26-20-33(53(22-27-9-13-30(55-4)14-10-27)23-28-11-15-31(56-5)16-12-28)48-37(34(26)42(44,45)46)38-35(43)36-32(21-47-38)39(52-19-7-17-41(2,54)25-52)50-40(49-36)57-24-29-8-6-18-51(29)3/h9-16,20-21,29,54H,6-8,17-19,22-25H2,1-5H3/t29-,41?/m0/s1
• InChIKey: CRKBVNHTXMEWRZ-XLSVDPLXSA-N
• XLogP: 7.60
• TPSA: 109.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.88
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of 1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 164535386) is 1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

What is the SMILES notation for 1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The canonical SMILES for 1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3ncc4c(N5CCCC(C)(O)C5)nc(OC[C@@H]5CCCN5C)nc4c3F)n2)cc1.

What is the InChIKey of 1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The InChIKey is CRKBVNHTXMEWRZ-XLSVDPLXSA-N. The full InChI is InChI=1S/C42H47F4N7O4/c1-26-20-33(53(22-27-9-13-30(55-4)14-10-27)23-28-11-15-31(56-5)16-12-28)48-37(34(26)42(44,45)46)38-35(43)36-32(21-47-38)39(52-19-7-17-41(2,54)25-52)50-40(49-36)57-24-29-8-6-18-51(29)3/h9-16,20-21,29,54H,6-8,17-19,22-25H2,1-5H3/t29-,41?/m0/s1.

What are the key properties of 1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 789.88 g/mol, XLogP of 7.60, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 164535386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).