2-(1-amino-4-methylhexan-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C25H30F2N6O2 — CID 171652903

IUPAC2-(1-amino-4-methylhexan-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCCC(C)CC(CN)c1nc2c3cc(F)cc(F)c3nc(NCc3ccc(OC)cc3OC)n2n1
InChIInChI=1S/C25H30F2N6O2/c1-5-14(2)8-16(12-28)23-31-24-19-9-17(26)10-20(27)22(19)30-25(33(24)32-23)29-13-15-6-7-18(34-3)11-21(15)35-4/h6-7,9-11,14,16H,5,8,12-13,28H2,1-4H3,(H,29,30)
InChIKeyTUNWKBOBZUPBDH-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.66
Rot. Bonds10

About 2-(1-amino-4-methylhexan-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

2-(1-amino-4-methylhexan-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 171652903) has the molecular formula C25H30F2N6O2 and a molecular weight of 484.55 g/mol. Its IUPAC name is 2-(1-amino-4-methylhexan-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-(1-amino-4-methylhexan-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID171652903
Molecular FormulaC25H30F2N6O2
Molecular Weight484.55 g/mol
Exact Mass484.24
IUPAC Name2-(1-amino-4-methylhexan-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCCC(C)CC(CN)c1nc2c3cc(F)cc(F)c3nc(NCc3ccc(OC)cc3OC)n2n1
InChIInChI=1S/C25H30F2N6O2/c1-5-14(2)8-16(12-28)23-31-24-19-9-17(26)10-20(27)22(19)30-25(33(24)32-23)29-13-15-6-7-18(34-3)11-21(15)35-4/h6-7,9-11,14,16H,5,8,12-13,28H2,1-4H3,(H,29,30)
InChIKeyTUNWKBOBZUPBDH-UHFFFAOYSA-N
XLogP4.66
TPSA99.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(1-amino-4-methylhexan-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine with MolForge

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Related Compounds

N-[(2S)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]pentan-2-yl]-N-methylacetamide
CID 171652739
[(2S,5R)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]-(6-fluoro-2-methyl-3-pyridinyl)methanone
CID 171652397
N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-2-piperidin-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 146597733
benzyl (3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-3-fluoropiperidine-1-carboxylate
CID 175707689
N-[(2,4-dimethoxyphenyl)methyl]-7-methoxy-2-(3-methylcyclobutyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 169151089
4-N-[(2,4-dimethoxyphenyl)methyl]-2-[(1R)-1-fluoroethyl]pyrimidine-4,6-diamine
CID 175947842
2-(8-azabicyclo[3.2.1]octan-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 156902988
7-chloro-2-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 163944472
N-[(2,4-dimethoxyphenyl)methyl]-7-methoxy-2-[1-(2-methylbutan-2-yl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 137359981
7-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-(4-methylcyclohexyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 163532194
N-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-5-amine
CID 170700349
N-[(2,4-dimethoxyphenyl)methyl]-1-ethylimidazol-2-amine
CID 63362794

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-4-methylhexan-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-(1-amino-4-methylhexan-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 171652903) is 2-(1-amino-4-methylhexan-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-(1-amino-4-methylhexan-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-(1-amino-4-methylhexan-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is CCC(C)CC(CN)c1nc2c3cc(F)cc(F)c3nc(NCc3ccc(OC)cc3OC)n2n1.
What is the InChIKey of 2-(1-amino-4-methylhexan-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is TUNWKBOBZUPBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6O2/c1-5-14(2)8-16(12-28)23-31-24-19-9-17(26)10-20(27)22(19)30-25(33(24)32-23)29-13-15-6-7-18(34-3)11-21(15)35-4/h6-7,9-11,14,16H,5,8,12-13,28H2,1-4H3,(H,29,30).
What are the key properties of 2-(1-amino-4-methylhexan-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-(1-amino-4-methylhexan-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 484.55 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-4-methylhexan-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 171652903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).