2-[[2-[2-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide

C24H26F3N7O3S — CID 24967726

IUPAC2-[[2-[2-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide
SMILESCOc1cc(C(=O)NCCN2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2sccc2C(N)=O)n1
InChIInChI=1S/C24H26F3N7O3S/c1-37-18-12-14(21(36)29-7-10-34-8-2-3-9-34)4-5-17(18)31-23-30-13-16(24(25,26)27)20(33-23)32-22-15(19(28)35)6-11-38-22/h4-6,11-13H,2-3,7-10H2,1H3,(H2,28,35)(H,29,36)(H2,30,31,32,33)
InChIKeyPTASXNIMPQOQFC-UHFFFAOYSA-N
MW549.58 g/mol
LogP3.98
Rot. Bonds10

About 2-[[2-[2-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide

2-[[2-[2-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide (PubChem CID 24967726) has the molecular formula C24H26F3N7O3S and a molecular weight of 549.58 g/mol. Its IUPAC name is 2-[[2-[2-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[2-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide
PubChem CID24967726
Molecular FormulaC24H26F3N7O3S
Molecular Weight549.58 g/mol
Exact Mass549.18
IUPAC Name2-[[2-[2-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide
SMILESCOc1cc(C(=O)NCCN2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2sccc2C(N)=O)n1
InChIInChI=1S/C24H26F3N7O3S/c1-37-18-12-14(21(36)29-7-10-34-8-2-3-9-34)4-5-17(18)31-23-30-13-16(24(25,26)27)20(33-23)32-22-15(19(28)35)6-11-38-22/h4-6,11-13H,2-3,7-10H2,1H3,(H2,28,35)(H,29,36)(H2,30,31,32,33)
InChIKeyPTASXNIMPQOQFC-UHFFFAOYSA-N
XLogP3.98
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77494982
2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 163291243
1-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 174335082
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 67159686
4-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-propylbenzamide
CID 90737339
[4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 170335043
3-methoxy-4-[[4-[[(1S,2S)-2-(3-methoxy-2-oxopropyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58200983
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590
4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 25196891
[3-methoxy-4-[[4-(1H-pyrazol-5-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 59606398
[3-methoxy-4-[[4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 70826382

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[2-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide (CID 24967726) is 2-[[2-[2-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[2-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[2-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide is COc1cc(C(=O)NCCN2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2sccc2C(N)=O)n1.
What is the InChIKey of 2-[[2-[2-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide?
The InChIKey is PTASXNIMPQOQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O3S/c1-37-18-12-14(21(36)29-7-10-34-8-2-3-9-34)4-5-17(18)31-23-30-13-16(24(25,26)27)20(33-23)32-22-15(19(28)35)6-11-38-22/h4-6,11-13H,2-3,7-10H2,1H3,(H2,28,35)(H,29,36)(H2,30,31,32,33).
What are the key properties of 2-[[2-[2-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide?
2-[[2-[2-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide has a molecular weight of 549.58 g/mol, XLogP of 3.98, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 24967726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).