4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C21H18FN9O — CID 118219136

IUPAC4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCOc1ccc(Cn2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)cnc32)cc1F
InChIInChI=1S/C21H18FN9O/c1-30-19(6-8-25-30)27-21-23-7-5-16(26-21)14-10-17-20(24-11-14)31(29-28-17)12-13-3-4-18(32-2)15(22)9-13/h3-11H,12H2,1-2H3,(H,23,26,27)
InChIKeyFTBFTPPEQKFETA-UHFFFAOYSA-N
MW431.44 g/mol
LogP2.96
Rot. Bonds6

About 4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118219136) has the molecular formula C21H18FN9O and a molecular weight of 431.44 g/mol. Its IUPAC name is 4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID118219136
Molecular FormulaC21H18FN9O
Molecular Weight431.44 g/mol
Exact Mass431.16
IUPAC Name4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCOc1ccc(Cn2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)cnc32)cc1F
InChIInChI=1S/C21H18FN9O/c1-30-19(6-8-25-30)27-21-23-7-5-16(26-21)14-10-17-20(24-11-14)31(29-28-17)12-13-3-4-18(32-2)15(22)9-13/h3-11H,12H2,1-2H3,(H,23,26,27)
InChIKeyFTBFTPPEQKFETA-UHFFFAOYSA-N
XLogP2.96
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[5-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 136996846
4-[1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 130453190
4-(2-fluoro-4-pyridinyl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118209477
(2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol
CID 118219238
4-[3-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 118217000
4-[5-[(2-fluorophenoxy)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 155376269
4-[3-[(4-ethoxy-2,3-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118216811
4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 122630391
N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 170563496
4-[3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118216678
4-[1-[(4R)-4-(3,5-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 122630398
4-(4-chlorophenyl)-3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoic acid
CID 118143186

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118219136) is 4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is COc1ccc(Cn2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)cnc32)cc1F.
What is the InChIKey of 4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is FTBFTPPEQKFETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN9O/c1-30-19(6-8-25-30)27-21-23-7-5-16(26-21)14-10-17-20(24-11-14)31(29-28-17)12-13-3-4-18(32-2)15(22)9-13/h3-11H,12H2,1-2H3,(H,23,26,27).
What are the key properties of 4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 431.44 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118219136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).