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

C23H16ClFN6OS — CID 168854279

IUPAC4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-3-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(Nc3cccc(Cl)c3F)nc(NC(=O)c3csc4c(N)ncnc34)cc2c1
InChIInChI=1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-11)8-17(30-22(13)29-16-4-2-3-15(24)18(16)25)31-23(32)14-9-33-20-19(14)27-10-28-21(20)26/h2-10H,1H3,(H2,26,27,28)(H2,29,30,31,32)
InChIKeyGHJDYXXUODOFEQ-UHFFFAOYSA-N
MW478.94 g/mol
LogP5.92
Rot. Bonds4

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

4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-3-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 168854279) has the molecular formula C23H16ClFN6OS and a molecular weight of 478.94 g/mol. Its IUPAC name is 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-3-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-3-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID168854279
Molecular FormulaC23H16ClFN6OS
Molecular Weight478.94 g/mol
Exact Mass478.08
IUPAC Name4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-3-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(Nc3cccc(Cl)c3F)nc(NC(=O)c3csc4c(N)ncnc34)cc2c1
InChIInChI=1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-11)8-17(30-22(13)29-16-4-2-3-15(24)18(16)25)31-23(32)14-9-33-20-19(14)27-10-28-21(20)26/h2-10H,1H3,(H2,26,27,28)(H2,29,30,31,32)
InChIKeyGHJDYXXUODOFEQ-UHFFFAOYSA-N
XLogP5.92
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.94
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-N-[1-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylisoquinolin-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 158394994
N-[4-amino-1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 176628767
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide
CID 167052634
4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 71621896
N-(3-chloro-2-fluorophenyl)-2-hydrazinyl-5-methylbenzamide
CID 62512161
4-amino-N-[1-[(3-chloro-5-methylphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 167052614
4-amino-N-[1-[(3,5-dichlorophenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 146970871
4-amino-N-(6-methyl-1-phenoxyisoquinolin-5-yl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 71621282
4-amino-N-[5-[[4-(4-fluorophenyl)-2-methylsulfonyl-1H-imidazole-5-carbonyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 71609382
4-amino-N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 72943374
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 170551376
N-(3-chloro-2-fluorophenyl)-6-fluoropyrido[3,4-d]pyrimidin-4-amine
CID 166538319

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-3-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-3-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 168854279) is 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-3-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-3-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-3-yl]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1ccc2c(Nc3cccc(Cl)c3F)nc(NC(=O)c3csc4c(N)ncnc34)cc2c1.
What is the InChIKey of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-3-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is GHJDYXXUODOFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-11)8-17(30-22(13)29-16-4-2-3-15(24)18(16)25)31-23(32)14-9-33-20-19(14)27-10-28-21(20)26/h2-10H,1H3,(H2,26,27,28)(H2,29,30,31,32).
What are the key properties of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-3-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-3-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 478.94 g/mol, XLogP of 5.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-3-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 168854279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).