6-[6-(cyclopropylamino)-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

C28H25F3N10 — CID 67162249

About 6-[6-(cyclopropylamino)-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)-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 67162249) has the molecular formula C28H25F3N10 and a molecular weight of 558.57 g/mol. Its IUPAC name is 6-[6-(cyclopropylamino)-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)-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: 67162249
• Molecular Formula: C28H25F3N10
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.22
• IUPAC Name: 6-[6-(cyclopropylamino)-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(-c3ccc(NC4CC4)nc3)cc(Cc3cccc(-n4cncn4)c3)c2n1
• InChI: InChI=1S/C28H25F3N10/c29-28(30,31)27(8-9-27)40-25-24-23(38-26(32)39-25)18(10-16-2-1-3-20(11-16)41-15-33-14-35-41)12-21(37-24)17-4-7-22(34-13-17)36-19-5-6-19/h1-4,7,11-15,19H,5-6,8-10H2,(H,34,36)(H3,32,38,39,40)
• InChIKey: SWYDCCMNNPKWPL-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 132.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[6-(cyclopropylamino)-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)-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 67162249) is 6-[6-(cyclopropylamino)-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)-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)-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(-c3ccc(NC4CC4)nc3)cc(Cc3cccc(-n4cncn4)c3)c2n1.

What is the InChIKey of 6-[6-(cyclopropylamino)-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 SWYDCCMNNPKWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N10/c29-28(30,31)27(8-9-27)40-25-24-23(38-26(32)39-25)18(10-16-2-1-3-20(11-16)41-15-33-14-35-41)12-21(37-24)17-4-7-22(34-13-17)36-19-5-6-19/h1-4,7,11-15,19H,5-6,8-10H2,(H,34,36)(H3,32,38,39,40).

What are the key properties of 6-[6-(cyclopropylamino)-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)-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 558.57 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(cyclopropylamino)-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 67162249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).