N-[3-[[(6-aminopyrimidin-4-yl)-(pyridin-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C26H22F3N7O2 — CID 11720566

IUPACN-[3-[[(6-aminopyrimidin-4-yl)-(pyridin-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N(Cc1ccccn1)c1cc(N)ncn1
InChIInChI=1S/C26H22F3N7O2/c1-16-8-9-19(34-24(37)17-5-4-6-18(11-17)26(27,28)29)12-21(16)35-25(38)36(14-20-7-2-3-10-31-20)23-13-22(30)32-15-33-23/h2-13,15H,14H2,1H3,(H,34,37)(H,35,38)(H2,30,32,33)
InChIKeyRYFQTGVIBUECGF-UHFFFAOYSA-N
MW521.50 g/mol
LogP5.27
Rot. Bonds6

About N-[3-[[(6-aminopyrimidin-4-yl)-(pyridin-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[[(6-aminopyrimidin-4-yl)-(pyridin-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11720566) has the molecular formula C26H22F3N7O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is N-[3-[[(6-aminopyrimidin-4-yl)-(pyridin-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[(6-aminopyrimidin-4-yl)-(pyridin-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID11720566
Molecular FormulaC26H22F3N7O2
Molecular Weight521.50 g/mol
Exact Mass521.18
IUPAC NameN-[3-[[(6-aminopyrimidin-4-yl)-(pyridin-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N(Cc1ccccn1)c1cc(N)ncn1
InChIInChI=1S/C26H22F3N7O2/c1-16-8-9-19(34-24(37)17-5-4-6-18(11-17)26(27,28)29)12-21(16)35-25(38)36(14-20-7-2-3-10-31-20)23-13-22(30)32-15-33-23/h2-13,15H,14H2,1H3,(H,34,37)(H,35,38)(H2,30,32,33)
InChIKeyRYFQTGVIBUECGF-UHFFFAOYSA-N
XLogP5.27
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[(6-aminopyrimidin-4-yl)-[2-(4-sulfamoylphenyl)ethyl]carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11642971
N-[3-[[[6-(2-aminoethylamino)pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11648796
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 24742866
N-[4-methyl-3-[[methyl-[6-(N-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 91475620
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 11569554
3-[[(6-aminopyrimidin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-phenylbenzamide
CID 143416898
N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 15952005
4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53346071
N-[4-methyl-3-[[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 130321808
2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25151133
N-[3-[(5-aminopyrazin-2-yl)methoxy]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 53339174
N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 143524340

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(6-aminopyrimidin-4-yl)-(pyridin-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[(6-aminopyrimidin-4-yl)-(pyridin-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 11720566) is N-[3-[[(6-aminopyrimidin-4-yl)-(pyridin-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[(6-aminopyrimidin-4-yl)-(pyridin-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[(6-aminopyrimidin-4-yl)-(pyridin-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N(Cc1ccccn1)c1cc(N)ncn1.
What is the InChIKey of N-[3-[[(6-aminopyrimidin-4-yl)-(pyridin-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is RYFQTGVIBUECGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O2/c1-16-8-9-19(34-24(37)17-5-4-6-18(11-17)26(27,28)29)12-21(16)35-25(38)36(14-20-7-2-3-10-31-20)23-13-22(30)32-15-33-23/h2-13,15H,14H2,1H3,(H,34,37)(H,35,38)(H2,30,32,33).
What are the key properties of N-[3-[[(6-aminopyrimidin-4-yl)-(pyridin-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[(6-aminopyrimidin-4-yl)-(pyridin-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 521.50 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(6-aminopyrimidin-4-yl)-(pyridin-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11720566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).