5-tert-butyl-N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide

C25H29F3N6O2S — CID 177372210

IUPAC5-tert-butyl-N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide
SMILESCNC(=O)c1cc(C(C)(C)C)sc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C25H29F3N6O2S/c1-24(2,3)19-13-17(21(35)29-4)22(37-19)32-20-18(25(26,27)28)14-30-23(33-20)31-15-5-7-16(8-6-15)34-9-11-36-12-10-34/h5-8,13-14H,9-12H2,1-4H3,(H,29,35)(H2,30,31,32,33)
InChIKeySMENIOIXBICWSB-UHFFFAOYSA-N
MW534.61 g/mol
LogP5.54
Rot. Bonds6

About 5-tert-butyl-N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide

5-tert-butyl-N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide (PubChem CID 177372210) has the molecular formula C25H29F3N6O2S and a molecular weight of 534.61 g/mol. Its IUPAC name is 5-tert-butyl-N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide
PubChem CID177372210
Molecular FormulaC25H29F3N6O2S
Molecular Weight534.61 g/mol
Exact Mass534.20
IUPAC Name5-tert-butyl-N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide
SMILESCNC(=O)c1cc(C(C)(C)C)sc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C25H29F3N6O2S/c1-24(2,3)19-13-17(21(35)29-4)22(37-19)32-20-18(25(26,27)28)14-30-23(33-20)31-15-5-7-16(8-6-15)34-9-11-36-12-10-34/h5-8,13-14H,9-12H2,1-4H3,(H,29,35)(H2,30,31,32,33)
InChIKeySMENIOIXBICWSB-UHFFFAOYSA-N
XLogP5.54
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide
CID 177372214
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 155527161
4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 175343864
(3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 165402838
N-methyl-5-morpholin-4-yl-2-[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 58155051
2-[[2-[4-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 177474003
2-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxylic acid
CID 80571818
2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 87535417
2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid
CID 68819126
2-N-(3,4-dichlorophenyl)-4-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080474
2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830346
2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 118729110

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide (CID 177372210) is 5-tert-butyl-N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide is CNC(=O)c1cc(C(C)(C)C)sc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of 5-tert-butyl-N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide?
The InChIKey is SMENIOIXBICWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O2S/c1-24(2,3)19-13-17(21(35)29-4)22(37-19)32-20-18(25(26,27)28)14-30-23(33-20)31-15-5-7-16(8-6-15)34-9-11-36-12-10-34/h5-8,13-14H,9-12H2,1-4H3,(H,29,35)(H2,30,31,32,33).
What are the key properties of 5-tert-butyl-N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide?
5-tert-butyl-N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide has a molecular weight of 534.61 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 177372210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).