6-[6-(cyclopropylamino)-5-fluoro-3-pyridinyl]-8-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine

C28H24F4N10 — CID 67162810

About 6-[6-(cyclopropylamino)-5-fluoro-3-pyridinyl]-8-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine

6-[6-(cyclopropylamino)-5-fluoro-3-pyridinyl]-8-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 67162810) has the molecular formula C28H24F4N10 and a molecular weight of 576.56 g/mol. Its IUPAC name is 6-[6-(cyclopropylamino)-5-fluoro-3-pyridinyl]-8-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[6-(cyclopropylamino)-5-fluoro-3-pyridinyl]-8-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 67162810
• Molecular Formula: C28H24F4N10
• Molecular Weight: 576.56 g/mol
• Exact Mass: 576.21
• IUPAC Name: 6-[6-(cyclopropylamino)-5-fluoro-3-pyridinyl]-8-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
• SMILES: Nc1nc(NC2(C(F)(F)F)CC2)c2nc(-c3cnc(NC4CC4)c(F)c3)cc(Cc3cccc(-n4cncn4)c3)c2n1
• InChI: InChI=1S/C28H24F4N10/c29-20-10-17(12-35-24(20)37-18-4-5-18)21-11-16(8-15-2-1-3-19(9-15)42-14-34-13-36-42)22-23(38-21)25(40-26(33)39-22)41-27(6-7-27)28(30,31)32/h1-3,9-14,18H,4-8H2,(H,35,37)(H3,33,39,40,41)
• InChIKey: LLHLVLWATHNFDM-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 132.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[6-(cyclopropylamino)-5-fluoro-3-pyridinyl]-8-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 6-[6-(cyclopropylamino)-5-fluoro-3-pyridinyl]-8-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine (CID 67162810) is 6-[6-(cyclopropylamino)-5-fluoro-3-pyridinyl]-8-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 6-[6-(cyclopropylamino)-5-fluoro-3-pyridinyl]-8-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 6-[6-(cyclopropylamino)-5-fluoro-3-pyridinyl]-8-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine is Nc1nc(NC2(C(F)(F)F)CC2)c2nc(-c3cnc(NC4CC4)c(F)c3)cc(Cc3cccc(-n4cncn4)c3)c2n1.

What is the InChIKey of 6-[6-(cyclopropylamino)-5-fluoro-3-pyridinyl]-8-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is LLHLVLWATHNFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N10/c29-20-10-17(12-35-24(20)37-18-4-5-18)21-11-16(8-15-2-1-3-19(9-15)42-14-34-13-36-42)22-23(38-21)25(40-26(33)39-22)41-27(6-7-27)28(30,31)32/h1-3,9-14,18H,4-8H2,(H,35,37)(H3,33,39,40,41).

What are the key properties of 6-[6-(cyclopropylamino)-5-fluoro-3-pyridinyl]-8-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine?

6-[6-(cyclopropylamino)-5-fluoro-3-pyridinyl]-8-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 576.56 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(cyclopropylamino)-5-fluoro-3-pyridinyl]-8-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 67162810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).