4-[1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C26H23FN10O — CID 130453190

IUPAC4-[1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCOc1ccc([C@H](c2nccn2C)n2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccc32)cc1F
InChIInChI=1S/C26H23FN10O/c1-35-13-12-28-25(35)24(17-5-7-22(38-3)18(27)14-17)37-21-6-4-16(15-20(21)33-34-37)19-8-10-29-26(31-19)32-23-9-11-30-36(23)2/h4-15,24H,1-3H3,(H,29,31,32)/t24-/m1/s1
InChIKeyZWYLUUFZYVONAH-XMMPIXPASA-N
MW510.54 g/mol
LogP3.88
Rot. Bonds7

About 4-[1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 130453190) has the molecular formula C26H23FN10O and a molecular weight of 510.54 g/mol. Its IUPAC name is 4-[1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID130453190
Molecular FormulaC26H23FN10O
Molecular Weight510.54 g/mol
Exact Mass510.20
IUPAC Name4-[1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCOc1ccc([C@H](c2nccn2C)n2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccc32)cc1F
InChIInChI=1S/C26H23FN10O/c1-35-13-12-28-25(35)24(17-5-7-22(38-3)18(27)14-17)37-21-6-4-16(15-20(21)33-34-37)19-8-10-29-26(31-19)32-23-9-11-30-36(23)2/h4-15,24H,1-3H3,(H,29,31,32)/t24-/m1/s1
InChIKeyZWYLUUFZYVONAH-XMMPIXPASA-N
XLogP3.88
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 122630391
(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]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118219136
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-[1-[(3,3-difluorocyclobutyl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118219151
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide
CID 71247678
4-(2-fluoro-4-pyridinyl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118209477
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-[3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118217024
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
(1R)-2-methyl-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol
CID 118216904
4-[3-(2-methylpropoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118216903

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 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) is 4-[1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is COc1ccc([C@H](c2nccn2C)n2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccc32)cc1F.
What is the InChIKey of 4-[1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is ZWYLUUFZYVONAH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23FN10O/c1-35-13-12-28-25(35)24(17-5-7-22(38-3)18(27)14-17)37-21-6-4-16(15-20(21)33-34-37)19-8-10-29-26(31-19)32-23-9-11-30-36(23)2/h4-15,24H,1-3H3,(H,29,31,32)/t24-/m1/s1.
What are the key properties of 4-[1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 510.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 130453190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).