6-(6-cyclobutyloxy-3-pyridinyl)-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

C27H24F3N9O — CID 67162757

IUPAC6-(6-cyclobutyloxy-3-pyridinyl)-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESNc1nc(NCC(F)(F)F)c2nc(-c3ccc(OC4CCC4)nc3)cc(Cc3ccc(-n4cncn4)cc3)c2n1
InChIInChI=1S/C27H24F3N9O/c28-27(29,30)13-34-25-24-23(37-26(31)38-25)18(10-16-4-7-19(8-5-16)39-15-32-14-35-39)11-21(36-24)17-6-9-22(33-12-17)40-20-2-1-3-20/h4-9,11-12,14-15,20H,1-3,10,13H2,(H3,31,34,37,38)
InChIKeyMJYAKCSKDOYVLM-UHFFFAOYSA-N
MW547.55 g/mol
LogP4.75
Rot. Bonds8

About 6-(6-cyclobutyloxy-3-pyridinyl)-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

6-(6-cyclobutyloxy-3-pyridinyl)-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 67162757) has the molecular formula C27H24F3N9O and a molecular weight of 547.55 g/mol. Its IUPAC name is 6-(6-cyclobutyloxy-3-pyridinyl)-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(6-cyclobutyloxy-3-pyridinyl)-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
PubChem CID67162757
Molecular FormulaC27H24F3N9O
Molecular Weight547.55 g/mol
Exact Mass547.21
IUPAC Name6-(6-cyclobutyloxy-3-pyridinyl)-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESNc1nc(NCC(F)(F)F)c2nc(-c3ccc(OC4CCC4)nc3)cc(Cc3ccc(-n4cncn4)cc3)c2n1
InChIInChI=1S/C27H24F3N9O/c28-27(29,30)13-34-25-24-23(37-26(31)38-25)18(10-16-4-7-19(8-5-16)39-15-32-14-35-39)11-21(36-24)17-6-9-22(33-12-17)40-20-2-1-3-20/h4-9,11-12,14-15,20H,1-3,10,13H2,(H3,31,34,37,38)
InChIKeyMJYAKCSKDOYVLM-UHFFFAOYSA-N
XLogP4.75
TPSA129.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-(6-cyclobutyloxy-3-pyridinyl)-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

6-(2-cyclopropylethynyl)-8-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 67161924
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
6-(6-cyclobutyloxy-3-pyridinyl)-4-(1-methylcyclopropyl)oxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrido[3,2-d]pyrimidin-2-amine
CID 58275297
6-(3-methylsulfonylphenyl)-8-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 67162606
1-(4-cyclohexyloxyphenyl)-1,2,4-triazole
CID 86214626
6-[6-(cyclopropylamino)-5-fluoro-3-pyridinyl]-2-N-[2-[4-(1,2,4-triazol-1-yl)phenyl]propan-2-yl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 91399273
N-cyclohexyl-4-(1,2,4-triazol-1-yl)aniline
CID 54862655
N-[4-(1,2,4-triazol-1-yl)phenyl]cyclooctanamine
CID 60927914
4-[[cyclopropyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]benzoic acid
CID 122034028
4-cyclopentyloxy-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80861941
1-(6-cyclopentyloxy-3-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
CID 86616823
(2S)-3-cyclohexyl-2-hydroxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 129433174

Frequently Asked Questions

What is the IUPAC name of 6-(6-cyclobutyloxy-3-pyridinyl)-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 6-(6-cyclobutyloxy-3-pyridinyl)-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (CID 67162757) is 6-(6-cyclobutyloxy-3-pyridinyl)-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(6-cyclobutyloxy-3-pyridinyl)-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(6-cyclobutyloxy-3-pyridinyl)-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is Nc1nc(NCC(F)(F)F)c2nc(-c3ccc(OC4CCC4)nc3)cc(Cc3ccc(-n4cncn4)cc3)c2n1.
What is the InChIKey of 6-(6-cyclobutyloxy-3-pyridinyl)-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is MJYAKCSKDOYVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N9O/c28-27(29,30)13-34-25-24-23(37-26(31)38-25)18(10-16-4-7-19(8-5-16)39-15-32-14-35-39)11-21(36-24)17-6-9-22(33-12-17)40-20-2-1-3-20/h4-9,11-12,14-15,20H,1-3,10,13H2,(H3,31,34,37,38).
What are the key properties of 6-(6-cyclobutyloxy-3-pyridinyl)-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
6-(6-cyclobutyloxy-3-pyridinyl)-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 547.55 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-cyclobutyloxy-3-pyridinyl)-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 67162757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).