4-amino-N-[1-[4-(difluoromethoxy)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide

C24H18F2N6O2S — CID 71621440

IUPAC4-amino-N-[1-[4-(difluoromethoxy)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(Nc3ccc(OC(F)F)cc3)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C24H18F2N6O2S/c1-12-2-7-16-15(8-9-28-22(16)31-13-3-5-14(6-4-13)34-24(25)26)18(12)32-23(33)17-10-35-20-19(17)29-11-30-21(20)27/h2-11,24H,1H3,(H,28,31)(H,32,33)(H2,27,29,30)
InChIKeyWSVRCSFMNFUWEQ-UHFFFAOYSA-N
MW492.51 g/mol
LogP5.73
Rot. Bonds6

About 4-amino-N-[1-[4-(difluoromethoxy)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide

4-amino-N-[1-[4-(difluoromethoxy)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 71621440) has the molecular formula C24H18F2N6O2S and a molecular weight of 492.51 g/mol. Its IUPAC name is 4-amino-N-[1-[4-(difluoromethoxy)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-[4-(difluoromethoxy)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID71621440
Molecular FormulaC24H18F2N6O2S
Molecular Weight492.51 g/mol
Exact Mass492.12
IUPAC Name4-amino-N-[1-[4-(difluoromethoxy)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(Nc3ccc(OC(F)F)cc3)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C24H18F2N6O2S/c1-12-2-7-16-15(8-9-28-22(16)31-13-3-5-14(6-4-13)34-24(25)26)18(12)32-23(33)17-10-35-20-19(17)29-11-30-21(20)27/h2-11,24H,1H3,(H,28,31)(H,32,33)(H2,27,29,30)
InChIKeyWSVRCSFMNFUWEQ-UHFFFAOYSA-N
XLogP5.73
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.51
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-Fluorophenyl)-8-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-2,7-naphthyridin-1-one
CID 71510450
2-(4-Fluorophenyl)-8-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyanilino)-2,7-naphthyridin-1-one
CID 71510706
7-[2-(4-Methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine
CID 44528971
4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-2-methyl-N-piperidin-4-ylbenzamide
CID 162667588
4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-yl-3-(trifluoromethyl)benzamide
CID 162667772
4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-3-methyl-N-piperidin-4-ylbenzamide
CID 162667927
2,5-difluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide
CID 162676519
2-(3-aminopropylamino)-N-(7-methoxyquinolin-6-yl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 58056089
US10030016, Example 8.1.2
CID 68160439
4-amino-N-[1-(4-methoxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 71602593
4-[3-(6-Methoxy-benzothiazol-2-ylamino)-benzylamino]-quinazoline-8-carboxylic acid amide
CID 77014398
4-amino-N-[1-(3-chloro-2-fluoro-4-hydroxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 138677001

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-[4-(difluoromethoxy)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[1-[4-(difluoromethoxy)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 71621440) is 4-amino-N-[1-[4-(difluoromethoxy)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[1-[4-(difluoromethoxy)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[1-[4-(difluoromethoxy)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1ccc2c(Nc3ccc(OC(F)F)cc3)nccc2c1NC(=O)c1csc2c(N)ncnc12.
What is the InChIKey of 4-amino-N-[1-[4-(difluoromethoxy)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is WSVRCSFMNFUWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N6O2S/c1-12-2-7-16-15(8-9-28-22(16)31-13-3-5-14(6-4-13)34-24(25)26)18(12)32-23(33)17-10-35-20-19(17)29-11-30-21(20)27/h2-11,24H,1H3,(H,28,31)(H,32,33)(H2,27,29,30).
What are the key properties of 4-amino-N-[1-[4-(difluoromethoxy)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[1-[4-(difluoromethoxy)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 492.51 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-[4-(difluoromethoxy)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 71621440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).