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

C33H27F3N8O3S2 — CID 157155901

IUPAC5-(2-aminopyrimidin-4-yl)-N-[[3-(difluoromethoxy)phenyl]methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide
SMILESNc1nccc(-c2ccc(C(=O)NCc3cccc(F)c3)s2)n1.Nc1nccc(-c2ccc(C(=O)NCc3cccc(OC(F)F)c3)s2)n1
InChIInChI=1S/C17H14F2N4O2S.C16H13FN4OS/c18-16(19)25-11-3-1-2-10(8-11)9-22-15(24)14-5-4-13(26-14)12-6-7-21-17(20)23-12;17-11-3-1-2-10(8-11)9-20-15(22)14-5-4-13(23-14)12-6-7-19-16(18)21-12/h1-8,16H,9H2,(H,22,24)(H2,20,21,23);1-8H,9H2,(H,20,22)(H2,18,19,21)
InChIKeyALULYICOLIYQLK-UHFFFAOYSA-N
MW704.76 g/mol
LogP6.18
Rot. Bonds10

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

5-(2-aminopyrimidin-4-yl)-N-[[3-(difluoromethoxy)phenyl]methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide (PubChem CID 157155901) has the molecular formula C33H27F3N8O3S2 and a molecular weight of 704.76 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-N-[[3-(difluoromethoxy)phenyl]methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-N-[[3-(difluoromethoxy)phenyl]methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide
PubChem CID157155901
Molecular FormulaC33H27F3N8O3S2
Molecular Weight704.76 g/mol
Exact Mass704.16
IUPAC Name5-(2-aminopyrimidin-4-yl)-N-[[3-(difluoromethoxy)phenyl]methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide
SMILESNc1nccc(-c2ccc(C(=O)NCc3cccc(F)c3)s2)n1.Nc1nccc(-c2ccc(C(=O)NCc3cccc(OC(F)F)c3)s2)n1
InChIInChI=1S/C17H14F2N4O2S.C16H13FN4OS/c18-16(19)25-11-3-1-2-10(8-11)9-22-15(24)14-5-4-13(26-14)12-6-7-21-17(20)23-12;17-11-3-1-2-10(8-11)9-20-15(22)14-5-4-13(23-14)12-6-7-19-16(18)21-12/h1-8,16H,9H2,(H,22,24)(H2,20,21,23);1-8H,9H2,(H,20,22)(H2,18,19,21)
InChIKeyALULYICOLIYQLK-UHFFFAOYSA-N
XLogP6.18
TPSA171.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.76
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 44525942
2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(piperidin-4-ylmethyl)benzamide
CID 162663662
2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-[[(3R)-piperidin-3-yl]methyl]benzamide
CID 162663846
2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-[[(3S)-piperidin-3-yl]methyl]benzamide
CID 162666780
4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-yl-3-(trifluoromethyl)benzamide
CID 162667772
FAK inhibitor 6
CID 162667862
2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 162675749
3-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide
CID 162676360
2,5-difluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide
CID 162676519
N-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxamide
CID 71203255
3-methoxy-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]benzamide
CID 89596374
US10174016, Example 103
CID 121397214

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-N-[[3-(difluoromethoxy)phenyl]methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-N-[[3-(difluoromethoxy)phenyl]methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide (CID 157155901) is 5-(2-aminopyrimidin-4-yl)-N-[[3-(difluoromethoxy)phenyl]methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-N-[[3-(difluoromethoxy)phenyl]methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-N-[[3-(difluoromethoxy)phenyl]methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide is Nc1nccc(-c2ccc(C(=O)NCc3cccc(F)c3)s2)n1.Nc1nccc(-c2ccc(C(=O)NCc3cccc(OC(F)F)c3)s2)n1.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-N-[[3-(difluoromethoxy)phenyl]methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide?
The InChIKey is ALULYICOLIYQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O2S.C16H13FN4OS/c18-16(19)25-11-3-1-2-10(8-11)9-22-15(24)14-5-4-13(26-14)12-6-7-21-17(20)23-12;17-11-3-1-2-10(8-11)9-20-15(22)14-5-4-13(23-14)12-6-7-19-16(18)21-12/h1-8,16H,9H2,(H,22,24)(H2,20,21,23);1-8H,9H2,(H,20,22)(H2,18,19,21).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-N-[[3-(difluoromethoxy)phenyl]methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide?
5-(2-aminopyrimidin-4-yl)-N-[[3-(difluoromethoxy)phenyl]methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 704.76 g/mol, XLogP of 6.18, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-4-yl)-N-[[3-(difluoromethoxy)phenyl]methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 157155901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).