N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;formic acid

C23H27F3N6O3 — CID 170323979

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;formic acid

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;formic acid (PubChem CID 170323979) has the molecular formula C23H27F3N6O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;formic acid.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;formic acid
• PubChem CID: 170323979
• Molecular Formula: C23H27F3N6O3
• Molecular Weight: 492.50 g/mol
• Exact Mass: 492.21
• IUPAC Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;formic acid
• SMILES: COc1nc(N2CCN(C)CC2)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12.O=CO
• InChI: InChI=1S/C22H25F3N6O.CH2O2/c1-13(14-5-4-6-15(18(14)23)20(24)25)28-21-16-11-17(31-9-7-30(2)8-10-31)29-22(32-3)19(16)26-12-27-21;2-1-3/h4-6,11-13,20H,7-10H2,1-3H3,(H,26,27,28);1H,(H,2,3)/t13-;/m1./s1
• InChIKey: XKFREROUQTUNCS-BTQNPOSSSA-N
• XLogP: 3.74
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.50
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;formic acid?

The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;formic acid (CID 170323979) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;formic acid.

What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;formic acid?

The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;formic acid is COc1nc(N2CCN(C)CC2)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12.O=CO.

What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;formic acid?

The InChIKey is XKFREROUQTUNCS-BTQNPOSSSA-N. The full InChI is InChI=1S/C22H25F3N6O.CH2O2/c1-13(14-5-4-6-15(18(14)23)20(24)25)28-21-16-11-17(31-9-7-30(2)8-10-31)29-22(32-3)19(16)26-12-27-21;2-1-3/h4-6,11-13,20H,7-10H2,1-3H3,(H,26,27,28);1H,(H,2,3)/t13-;/m1./s1.

What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;formic acid?

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;formic acid has a molecular weight of 492.50 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;formic acid is sourced from PubChem (CID 170323979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).