(3S)-3-(4-methoxyphenyl)-2-methyl-3-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol

C26H30N6O3 — CID 134217086

IUPAC(3S)-3-(4-methoxyphenyl)-2-methyl-3-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol
SMILESCOc1ccc([C@@H](c2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)C(C)CO)cc1
InChIInChI=1S/C26H30N6O3/c1-17(16-33)24(18-3-5-21(34-2)6-4-18)25-31-30-23-15-19(8-12-32(23)25)22-7-11-27-26(29-22)28-20-9-13-35-14-10-20/h3-8,11-12,15,17,20,24,33H,9-10,13-14,16H2,1-2H3,(H,27,28,29)/t17?,24-/m0/s1
InChIKeyUFNOUPRBKRYPGB-UCSBTNPJSA-N
MW474.57 g/mol
LogP3.55
Rot. Bonds8

About (3S)-3-(4-methoxyphenyl)-2-methyl-3-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol

(3S)-3-(4-methoxyphenyl)-2-methyl-3-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol (PubChem CID 134217086) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is (3S)-3-(4-methoxyphenyl)-2-methyl-3-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol.

Molecular Properties

Compound Name(3S)-3-(4-methoxyphenyl)-2-methyl-3-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol
PubChem CID134217086
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name(3S)-3-(4-methoxyphenyl)-2-methyl-3-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol
SMILESCOc1ccc([C@@H](c2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)C(C)CO)cc1
InChIInChI=1S/C26H30N6O3/c1-17(16-33)24(18-3-5-21(34-2)6-4-18)25-31-30-23-15-19(8-12-32(23)25)22-7-11-27-26(29-22)28-20-9-13-35-14-10-20/h3-8,11-12,15,17,20,24,33H,9-10,13-14,16H2,1-2H3,(H,27,28,29)/t17?,24-/m0/s1
InChIKeyUFNOUPRBKRYPGB-UCSBTNPJSA-N
XLogP3.55
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[3-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 141456479
4-[3-[1-(4-chlorophenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216980
N-(oxan-4-yl)-4-[3-(1-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine
CID 118216625
4-[3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216277
4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216693
4-[3-(1,3-diimino-1-phenylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 123943157
4-[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216781
4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216698
4-[3-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216858
4-[3-(2-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216764
1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727469
1-[1-(2,3-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160677

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methoxyphenyl)-2-methyl-3-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol?
The IUPAC name of (3S)-3-(4-methoxyphenyl)-2-methyl-3-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol (CID 134217086) is (3S)-3-(4-methoxyphenyl)-2-methyl-3-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol.
What is the SMILES notation for (3S)-3-(4-methoxyphenyl)-2-methyl-3-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol?
The canonical SMILES for (3S)-3-(4-methoxyphenyl)-2-methyl-3-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol is COc1ccc([C@@H](c2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)C(C)CO)cc1.
What is the InChIKey of (3S)-3-(4-methoxyphenyl)-2-methyl-3-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol?
The InChIKey is UFNOUPRBKRYPGB-UCSBTNPJSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-17(16-33)24(18-3-5-21(34-2)6-4-18)25-31-30-23-15-19(8-12-32(23)25)22-7-11-27-26(29-22)28-20-9-13-35-14-10-20/h3-8,11-12,15,17,20,24,33H,9-10,13-14,16H2,1-2H3,(H,27,28,29)/t17?,24-/m0/s1.
What are the key properties of (3S)-3-(4-methoxyphenyl)-2-methyl-3-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol?
(3S)-3-(4-methoxyphenyl)-2-methyl-3-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol has a molecular weight of 474.57 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methoxyphenyl)-2-methyl-3-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol is sourced from PubChem (CID 134217086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).