N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(2-methoxyethoxy)-2-methyl-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine

C25H31F3N6O2 — CID 164919190

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(2-methoxyethoxy)-2-methyl-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(2-methoxyethoxy)-2-methyl-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164919190) has the molecular formula C25H31F3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(2-methoxyethoxy)-2-methyl-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(2-methoxyethoxy)-2-methyl-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 164919190
• Molecular Formula: C25H31F3N6O2
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.25
• IUPAC Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(2-methoxyethoxy)-2-methyl-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
• SMILES: COCCOc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1N1CCN(C)CC1
• InChI: InChI=1S/C25H31F3N6O2/c1-15(17-6-5-7-18(21(17)26)22(27)28)29-23-19-14-20(34-10-8-33(3)9-11-34)25(36-13-12-35-4)32-24(19)31-16(2)30-23/h5-7,14-15,22H,8-13H2,1-4H3,(H,29,30,31,32)/t15-/m1/s1
• InChIKey: GPOORGWAFPEYAU-OAHLLOKOSA-N
• XLogP: 4.36
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(2-methoxyethoxy)-2-methyl-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(2-methoxyethoxy)-2-methyl-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine (CID 164919190) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(2-methoxyethoxy)-2-methyl-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(2-methoxyethoxy)-2-methyl-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(2-methoxyethoxy)-2-methyl-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine is COCCOc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1N1CCN(C)CC1.

What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(2-methoxyethoxy)-2-methyl-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is GPOORGWAFPEYAU-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H31F3N6O2/c1-15(17-6-5-7-18(21(17)26)22(27)28)29-23-19-14-20(34-10-8-33(3)9-11-34)25(36-13-12-35-4)32-24(19)31-16(2)30-23/h5-7,14-15,22H,8-13H2,1-4H3,(H,29,30,31,32)/t15-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(2-methoxyethoxy)-2-methyl-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(2-methoxyethoxy)-2-methyl-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 504.56 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 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]-7-(2-methoxyethoxy)-2-methyl-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164919190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).