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

C28H26F3N7O4S — CID 11642971

IUPACN-[3-[[(6-aminopyrimidin-4-yl)-[2-(4-sulfamoylphenyl)ethyl]carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)c1cc(N)ncn1
InChIInChI=1S/C28H26F3N7O4S/c1-17-5-8-21(36-26(39)19-3-2-4-20(13-19)28(29,30)31)14-23(17)37-27(40)38(25-15-24(32)34-16-35-25)12-11-18-6-9-22(10-7-18)43(33,41)42/h2-10,13-16H,11-12H2,1H3,(H,36,39)(H,37,40)(H2,32,34,35)(H2,33,41,42)
InChIKeyCHIQRTNIHWKLOI-UHFFFAOYSA-N
MW613.62 g/mol
LogP4.57
Rot. Bonds8

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

N-[3-[[(6-aminopyrimidin-4-yl)-[2-(4-sulfamoylphenyl)ethyl]carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11642971) has the molecular formula C28H26F3N7O4S and a molecular weight of 613.62 g/mol. Its IUPAC name is N-[3-[[(6-aminopyrimidin-4-yl)-[2-(4-sulfamoylphenyl)ethyl]carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[(6-aminopyrimidin-4-yl)-[2-(4-sulfamoylphenyl)ethyl]carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID11642971
Molecular FormulaC28H26F3N7O4S
Molecular Weight613.62 g/mol
Exact Mass613.17
IUPAC NameN-[3-[[(6-aminopyrimidin-4-yl)-[2-(4-sulfamoylphenyl)ethyl]carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)c1cc(N)ncn1
InChIInChI=1S/C28H26F3N7O4S/c1-17-5-8-21(36-26(39)19-3-2-4-20(13-19)28(29,30)31)14-23(17)37-27(40)38(25-15-24(32)34-16-35-25)12-11-18-6-9-22(10-7-18)43(33,41)42/h2-10,13-16H,11-12H2,1H3,(H,36,39)(H,37,40)(H2,32,34,35)(H2,33,41,42)
InChIKeyCHIQRTNIHWKLOI-UHFFFAOYSA-N
XLogP4.57
TPSA173.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.62
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[(6-aminopyrimidin-4-yl)-(pyridin-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11720566
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-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 15952005
N-[3-[[[6-[(4-methoxyphenyl)methylamino]pyrimidin-3-ium-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 143158773
3-[[(6-aminopyrimidin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-phenylbenzamide
CID 143416898
2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25151133
4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide
CID 122633671
N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 16746840
N-(2-methyl-5-prop-2-enylsulfonylphenyl)-3-(trifluoromethyl)benzamide
CID 9246455
2-amino-5-[3-(dimethylamino)propyl-methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide
CID 174436777

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(6-aminopyrimidin-4-yl)-[2-(4-sulfamoylphenyl)ethyl]carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[(6-aminopyrimidin-4-yl)-[2-(4-sulfamoylphenyl)ethyl]carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 11642971) is N-[3-[[(6-aminopyrimidin-4-yl)-[2-(4-sulfamoylphenyl)ethyl]carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[(6-aminopyrimidin-4-yl)-[2-(4-sulfamoylphenyl)ethyl]carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[(6-aminopyrimidin-4-yl)-[2-(4-sulfamoylphenyl)ethyl]carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)c1cc(N)ncn1.
What is the InChIKey of N-[3-[[(6-aminopyrimidin-4-yl)-[2-(4-sulfamoylphenyl)ethyl]carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CHIQRTNIHWKLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O4S/c1-17-5-8-21(36-26(39)19-3-2-4-20(13-19)28(29,30)31)14-23(17)37-27(40)38(25-15-24(32)34-16-35-25)12-11-18-6-9-22(10-7-18)43(33,41)42/h2-10,13-16H,11-12H2,1H3,(H,36,39)(H,37,40)(H2,32,34,35)(H2,33,41,42).
What are the key properties of N-[3-[[(6-aminopyrimidin-4-yl)-[2-(4-sulfamoylphenyl)ethyl]carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[(6-aminopyrimidin-4-yl)-[2-(4-sulfamoylphenyl)ethyl]carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 613.62 g/mol, XLogP of 4.57, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(6-aminopyrimidin-4-yl)-[2-(4-sulfamoylphenyl)ethyl]carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11642971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).