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

C26H33F3N6O2 — CID 164918159

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

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperazin-1-yl)-7-(2-methoxyethoxy)-2-methylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918159) has the molecular formula C26H33F3N6O2 and a molecular weight of 518.58 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperazin-1-yl)-7-(2-methoxyethoxy)-2-methylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperazin-1-yl)-7-(2-methoxyethoxy)-2-methylpyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 164918159
• Molecular Formula: C26H33F3N6O2
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.26
• IUPAC Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperazin-1-yl)-7-(2-methoxyethoxy)-2-methylpyrido[2,3-d]pyrimidin-4-amine
• SMILES: CCN1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3nc2OCCOC)CC1
• InChI: InChI=1S/C26H33F3N6O2/c1-5-34-9-11-35(12-10-34)21-15-20-24(30-16(2)18-7-6-8-19(22(18)27)23(28)29)31-17(3)32-25(20)33-26(21)37-14-13-36-4/h6-8,15-16,23H,5,9-14H2,1-4H3,(H,30,31,32,33)/t16-/m1/s1
• InChIKey: STLSPWCCSLFXCM-MRXNPFEDSA-N
• XLogP: 4.75
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	4.75
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]-6-(4-ethylpiperazin-1-yl)-7-(2-methoxyethoxy)-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperazin-1-yl)-7-(2-methoxyethoxy)-2-methylpyrido[2,3-d]pyrimidin-4-amine (CID 164918159) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperazin-1-yl)-7-(2-methoxyethoxy)-2-methylpyrido[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperazin-1-yl)-7-(2-methoxyethoxy)-2-methylpyrido[2,3-d]pyrimidin-4-amine is CCN1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3nc2OCCOC)CC1.

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

The InChIKey is STLSPWCCSLFXCM-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H33F3N6O2/c1-5-34-9-11-35(12-10-34)21-15-20-24(30-16(2)18-7-6-8-19(22(18)27)23(28)29)31-17(3)32-25(20)33-26(21)37-14-13-36-4/h6-8,15-16,23H,5,9-14H2,1-4H3,(H,30,31,32,33)/t16-/m1/s1.

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

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperazin-1-yl)-7-(2-methoxyethoxy)-2-methylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 518.58 g/mol, XLogP of 4.75, 10 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]-6-(4-ethylpiperazin-1-yl)-7-(2-methoxyethoxy)-2-methylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).