N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C24H17F3N8O — CID 164905495

IUPACN-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C24H17F3N8O/c1-13-4-5-15(34-23(36)18-9-14(6-8-28-18)24(25,26)27)10-17(13)35-21-16(3-2-7-29-21)19-20-22(32-11-30-19)33-12-31-20/h2-12H,1H3,(H,29,35)(H,34,36)(H,30,31,32,33)
InChIKeyOWWBBVYJKHATGM-UHFFFAOYSA-N
MW490.45 g/mol
LogP5.13
Rot. Bonds5

About N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 164905495) has the molecular formula C24H17F3N8O and a molecular weight of 490.45 g/mol. Its IUPAC name is N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID164905495
Molecular FormulaC24H17F3N8O
Molecular Weight490.45 g/mol
Exact Mass490.15
IUPAC NameN-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C24H17F3N8O/c1-13-4-5-15(34-23(36)18-9-14(6-8-28-18)24(25,26)27)10-17(13)35-21-16(3-2-7-29-21)19-20-22(32-11-30-19)33-12-31-20/h2-12H,1H3,(H,29,35)(H,34,36)(H,30,31,32,33)
InChIKeyOWWBBVYJKHATGM-UHFFFAOYSA-N
XLogP5.13
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide;molecular hydrogen
CID 164905838
4-chloro-3-methyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 118720458
N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide
CID 169200056
3-(dimethylamino)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 73331320
2-cyclopropyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyridine-4-carboxamide
CID 164905409
5-(4-fluorophenyl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-4-carboxamide
CID 169200027
4-chloro-3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 164905442
2-(azepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide
CID 164905649
N-[2-methoxy-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 130321776
N-[4-methyl-3-[[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 130321808
2-(3,3-difluoroazepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide
CID 164905540
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea
CID 118720154

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 164905495) is N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12.
What is the InChIKey of N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is OWWBBVYJKHATGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N8O/c1-13-4-5-15(34-23(36)18-9-14(6-8-28-18)24(25,26)27)10-17(13)35-21-16(3-2-7-29-21)19-20-22(32-11-30-19)33-12-31-20/h2-12H,1H3,(H,29,35)(H,34,36)(H,30,31,32,33).
What are the key properties of N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 490.45 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 164905495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).