5-(2-aminopyrimidin-4-yl)-N-[(3-phenylphenyl)methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

C39H31F3N8O2S2 — CID 158997093

IUPAC5-(2-aminopyrimidin-4-yl)-N-[(3-phenylphenyl)methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESNc1nccc(-c2ccc(C(=O)NCc3cccc(-c4ccccc4)c3)s2)n1.Nc1nccc(-c2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)s2)n1
InChIInChI=1S/C22H18N4OS.C17H13F3N4OS/c23-22-24-12-11-18(26-22)19-9-10-20(28-19)21(27)25-14-15-5-4-8-17(13-15)16-6-2-1-3-7-16;18-17(19,20)11-3-1-2-10(8-11)9-23-15(25)14-5-4-13(26-14)12-6-7-22-16(21)24-12/h1-13H,14H2,(H,25,27)(H2,23,24,26);1-8H,9H2,(H,23,25)(H2,21,22,24)
InChIKeyJQWGXUWTLQMEQP-UHFFFAOYSA-N
MW764.86 g/mol
LogP8.12
Rot. Bonds9

About 5-(2-aminopyrimidin-4-yl)-N-[(3-phenylphenyl)methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

5-(2-aminopyrimidin-4-yl)-N-[(3-phenylphenyl)methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 158997093) has the molecular formula C39H31F3N8O2S2 and a molecular weight of 764.86 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-N-[(3-phenylphenyl)methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-N-[(3-phenylphenyl)methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID158997093
Molecular FormulaC39H31F3N8O2S2
Molecular Weight764.86 g/mol
Exact Mass764.20
IUPAC Name5-(2-aminopyrimidin-4-yl)-N-[(3-phenylphenyl)methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESNc1nccc(-c2ccc(C(=O)NCc3cccc(-c4ccccc4)c3)s2)n1.Nc1nccc(-c2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)s2)n1
InChIInChI=1S/C22H18N4OS.C17H13F3N4OS/c23-22-24-12-11-18(26-22)19-9-10-20(28-19)21(27)25-14-15-5-4-8-17(13-15)16-6-2-1-3-7-16;18-17(19,20)11-3-1-2-10(8-11)9-23-15(25)14-5-4-13(26-14)12-6-7-22-16(21)24-12/h1-13H,14H2,(H,25,27)(H2,23,24,26);1-8H,9H2,(H,23,25)(H2,21,22,24)
InChIKeyJQWGXUWTLQMEQP-UHFFFAOYSA-N
XLogP8.12
TPSA161.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.86
LogP ≤ 58.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(4-(4-(Benzo(b)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 9549298
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CID 46865419
N-(3-(6-(pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46885362
1-(3-(5-(2-(2,2,6,6-Tetramethylpiperidin-4-ylamino)pyrimidin-4-yl)thiophen-2-yl)phenyl)ethanone
CID 53319861
4-[2-[(5-Thiophen-3-yl-2-pyridinyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]benzamide
CID 168279233
N-[4-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 25138097
4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N-(2-(pyrrolidin-1-yl)ethyl)benzamide
CID 44406386
(4-(4-(Benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(dimethylamino)piperidin-1-yl)methanone
CID 44406419
(4-(4-(Benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(pyrrolidin-1-yl)methanone
CID 44406468
(4-(4-(5-(3-Amino-3-methylbutyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406565
N-(2-methyl-4-(5-(2-(4-(4-(pyrrolidin-1-yl)piperidine-1-carbonyl)phenylamino)pyrimidin-4-yl)thiophen-2-yl)butan-2-yl)acetamide
CID 44406581
(4-(4-(5-(3-Amino-3-ethylpentyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406586

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-N-[(3-phenylphenyl)methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-N-[(3-phenylphenyl)methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 158997093) is 5-(2-aminopyrimidin-4-yl)-N-[(3-phenylphenyl)methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-N-[(3-phenylphenyl)methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-N-[(3-phenylphenyl)methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is Nc1nccc(-c2ccc(C(=O)NCc3cccc(-c4ccccc4)c3)s2)n1.Nc1nccc(-c2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)s2)n1.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-N-[(3-phenylphenyl)methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is JQWGXUWTLQMEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4OS.C17H13F3N4OS/c23-22-24-12-11-18(26-22)19-9-10-20(28-19)21(27)25-14-15-5-4-8-17(13-15)16-6-2-1-3-7-16;18-17(19,20)11-3-1-2-10(8-11)9-23-15(25)14-5-4-13(26-14)12-6-7-22-16(21)24-12/h1-13H,14H2,(H,25,27)(H2,23,24,26);1-8H,9H2,(H,23,25)(H2,21,22,24).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-N-[(3-phenylphenyl)methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-(2-aminopyrimidin-4-yl)-N-[(3-phenylphenyl)methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 764.86 g/mol, XLogP of 8.12, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-4-yl)-N-[(3-phenylphenyl)methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 158997093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).