N-[4-methyl-3-[[methyl-[6-(N-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide

C31H30F3N7O3 — CID 91475620

IUPACN-[4-methyl-3-[[methyl-[6-(N-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N(C)c1cc(N(c2ccccc2)N2CCOCC2)ncn1
InChIInChI=1S/C31H30F3N7O3/c1-21-11-12-24(37-29(42)22-7-6-8-23(17-22)31(32,33)34)18-26(21)38-30(43)39(2)27-19-28(36-20-35-27)41(25-9-4-3-5-10-25)40-13-15-44-16-14-40/h3-12,17-20H,13-16H2,1-2H3,(H,37,42)(H,38,43)
InChIKeyPTNLXPUYXZATIO-UHFFFAOYSA-N
MW605.62 g/mol
LogP6.11
Rot. Bonds7

About N-[4-methyl-3-[[methyl-[6-(N-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[methyl-[6-(N-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 91475620) has the molecular formula C31H30F3N7O3 and a molecular weight of 605.62 g/mol. Its IUPAC name is N-[4-methyl-3-[[methyl-[6-(N-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[methyl-[6-(N-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID91475620
Molecular FormulaC31H30F3N7O3
Molecular Weight605.62 g/mol
Exact Mass605.24
IUPAC NameN-[4-methyl-3-[[methyl-[6-(N-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N(C)c1cc(N(c2ccccc2)N2CCOCC2)ncn1
InChIInChI=1S/C31H30F3N7O3/c1-21-11-12-24(37-29(42)22-7-6-8-23(17-22)31(32,33)34)18-26(21)38-30(43)39(2)27-19-28(36-20-35-27)41(25-9-4-3-5-10-25)40-13-15-44-16-14-40/h3-12,17-20H,13-16H2,1-2H3,(H,37,42)(H,38,43)
InChIKeyPTNLXPUYXZATIO-UHFFFAOYSA-N
XLogP6.11
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.62
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[[6-(2-aminoethylamino)pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11648796
N-[3-[[(6-aminopyrimidin-4-yl)-(pyridin-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11720566
[6-[methyl-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]amino]pyrimidin-4-yl]carbamic acid
CID 66669972
3-[[(6-aminopyrimidin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-phenylbenzamide
CID 143416898
N-[3-[[(6-aminopyrimidin-4-yl)-[2-(4-sulfamoylphenyl)ethyl]carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11642971
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-morpholin-4-ylpropylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25121914
N-[3-[[[6-[(4-methoxyphenyl)methylamino]pyrimidin-3-ium-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 143158773
N-[3-[1-ethyl-7-(N-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 91521239
N-[4-methyl-3-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 118887175
N-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 138714306
N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 15952005
N-[3-[2-[ethyl(morpholin-4-yl)amino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90824664

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[methyl-[6-(N-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[methyl-[6-(N-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 91475620) is N-[4-methyl-3-[[methyl-[6-(N-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[methyl-[6-(N-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[methyl-[6-(N-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N(C)c1cc(N(c2ccccc2)N2CCOCC2)ncn1.
What is the InChIKey of N-[4-methyl-3-[[methyl-[6-(N-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PTNLXPUYXZATIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O3/c1-21-11-12-24(37-29(42)22-7-6-8-23(17-22)31(32,33)34)18-26(21)38-30(43)39(2)27-19-28(36-20-35-27)41(25-9-4-3-5-10-25)40-13-15-44-16-14-40/h3-12,17-20H,13-16H2,1-2H3,(H,37,42)(H,38,43).
What are the key properties of N-[4-methyl-3-[[methyl-[6-(N-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[methyl-[6-(N-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 605.62 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[methyl-[6-(N-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 91475620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).