2-[[3-(1-ethylpiperidin-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide

C27H30F3N7O2S — CID 71737886

IUPAC2-[[3-(1-ethylpiperidin-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCCN1CCC(c2cc(Nc3ncc4sc(C(N)=O)c(-c5ccccc5OC(F)(F)F)c4n3)n(C(C)C)n2)CC1
InChIInChI=1S/C27H30F3N7O2S/c1-4-36-11-9-16(10-12-36)18-13-21(37(35-18)15(2)3)33-26-32-14-20-23(34-26)22(24(40-20)25(31)38)17-7-5-6-8-19(17)39-27(28,29)30/h5-8,13-16H,4,9-12H2,1-3H3,(H2,31,38)(H,32,33,34)
InChIKeyKTZJURLNROBYIL-UHFFFAOYSA-N
MW573.65 g/mol
LogP6.08
Rot. Bonds8

About 2-[[3-(1-ethylpiperidin-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide

2-[[3-(1-ethylpiperidin-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 71737886) has the molecular formula C27H30F3N7O2S and a molecular weight of 573.65 g/mol. Its IUPAC name is 2-[[3-(1-ethylpiperidin-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[[3-(1-ethylpiperidin-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide
PubChem CID71737886
Molecular FormulaC27H30F3N7O2S
Molecular Weight573.65 g/mol
Exact Mass573.21
IUPAC Name2-[[3-(1-ethylpiperidin-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCCN1CCC(c2cc(Nc3ncc4sc(C(N)=O)c(-c5ccccc5OC(F)(F)F)c4n3)n(C(C)C)n2)CC1
InChIInChI=1S/C27H30F3N7O2S/c1-4-36-11-9-16(10-12-36)18-13-21(37(35-18)15(2)3)33-26-32-14-20-23(34-26)22(24(40-20)25(31)38)17-7-5-6-8-19(17)39-27(28,29)30/h5-8,13-16H,4,9-12H2,1-3H3,(H2,31,38)(H,32,33,34)
InChIKeyKTZJURLNROBYIL-UHFFFAOYSA-N
XLogP6.08
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[3-(1-ethylpiperidin-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

2-[4-(1-Methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide
CID 71747733
2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 162675749
2,5-difluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide
CID 162676519
7-(5-Fluoro-2-methoxy-3-pyridinyl)-2-[[3-(oxan-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]thieno[3,2-d]pyrimidine-6-carboxamide
CID 89823802
7-(2-Methoxyphenyl)-2-[4-(1-methylpyrazol-4-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide
CID 89823974
US10487092, Example 95
CID 121414395
US10487092, Example 96
CID 121414439
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]thiophene-2-carboxamide
CID 169552641
US10100058, Example 112
CID 134540068
7-(4-Fluoro-2-methoxyphenyl)-6-methyl-N-(1-(piperidin-4-yl)-1H-pyrazol-4-yl) thieno (3,2-d)pyrimidin-2-amine
CID 126495573
(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methyl-piperazine-1-carboxamide
CID 90115318
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]thiophene-2-carboxamide
CID 169552646

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-ethylpiperidin-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[[3-(1-ethylpiperidin-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide (CID 71737886) is 2-[[3-(1-ethylpiperidin-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[[3-(1-ethylpiperidin-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[[3-(1-ethylpiperidin-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide is CCN1CCC(c2cc(Nc3ncc4sc(C(N)=O)c(-c5ccccc5OC(F)(F)F)c4n3)n(C(C)C)n2)CC1.
What is the InChIKey of 2-[[3-(1-ethylpiperidin-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is KTZJURLNROBYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O2S/c1-4-36-11-9-16(10-12-36)18-13-21(37(35-18)15(2)3)33-26-32-14-20-23(34-26)22(24(40-20)25(31)38)17-7-5-6-8-19(17)39-27(28,29)30/h5-8,13-16H,4,9-12H2,1-3H3,(H2,31,38)(H,32,33,34).
What are the key properties of 2-[[3-(1-ethylpiperidin-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide?
2-[[3-(1-ethylpiperidin-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 573.65 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-ethylpiperidin-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 71737886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).