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

C25H19ClFN5OS — CID 158394994

IUPAC4-amino-N-[1-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylisoquinolin-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(Cc3ccc(C)c(Cl)c3F)ncc(NC(=O)c3csc4c(N)ncnc34)c2c1
InChIInChI=1S/C25H19ClFN5OS/c1-12-3-6-15-16(7-12)19(9-29-18(15)8-14-5-4-13(2)20(26)21(14)27)32-25(33)17-10-34-23-22(17)30-11-31-24(23)28/h3-7,9-11H,8H2,1-2H3,(H,32,33)(H2,28,30,31)
InChIKeyGXLAHZNNQFFFCG-UHFFFAOYSA-N
MW491.98 g/mol
LogP6.07
Rot. Bonds4

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

4-amino-N-[1-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylisoquinolin-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 158394994) has the molecular formula C25H19ClFN5OS and a molecular weight of 491.98 g/mol. Its IUPAC name is 4-amino-N-[1-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylisoquinolin-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylisoquinolin-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID158394994
Molecular FormulaC25H19ClFN5OS
Molecular Weight491.98 g/mol
Exact Mass491.10
IUPAC Name4-amino-N-[1-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylisoquinolin-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(Cc3ccc(C)c(Cl)c3F)ncc(NC(=O)c3csc4c(N)ncnc34)c2c1
InChIInChI=1S/C25H19ClFN5OS/c1-12-3-6-15-16(7-12)19(9-29-18(15)8-14-5-4-13(2)20(26)21(14)27)32-25(33)17-10-34-23-22(17)30-11-31-24(23)28/h3-7,9-11H,8H2,1-2H3,(H,32,33)(H2,28,30,31)
InChIKeyGXLAHZNNQFFFCG-UHFFFAOYSA-N
XLogP6.07
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-[1-[(3,5-dichlorophenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 146970871
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-chloro-2-fluoroanilino)-6-methylisoquinolin-3-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 168854279
4-amino-N-[1-[[4-chloro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 159454922
4-amino-N-(6-methyl-1-phenoxyisoquinolin-5-yl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 71621282
4-amino-N-[6-methyl-1-[4-(trifluoromethyl)benzoyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 169080319
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-[1-[[6-(dimethylamino)-3-pyridinyl]-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 169080307
4-amino-N-(2-methylsulfonyl-5-nitrophenyl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 67377565
4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 71621896
4-amino-N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 72943374
7-ethylthieno[3,2-d]pyrimidin-4-amine
CID 130182764

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylisoquinolin-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[1-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylisoquinolin-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 158394994) is 4-amino-N-[1-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylisoquinolin-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[1-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylisoquinolin-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[1-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylisoquinolin-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1ccc2c(Cc3ccc(C)c(Cl)c3F)ncc(NC(=O)c3csc4c(N)ncnc34)c2c1.
What is the InChIKey of 4-amino-N-[1-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylisoquinolin-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is GXLAHZNNQFFFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5OS/c1-12-3-6-15-16(7-12)19(9-29-18(15)8-14-5-4-13(2)20(26)21(14)27)32-25(33)17-10-34-23-22(17)30-11-31-24(23)28/h3-7,9-11H,8H2,1-2H3,(H,32,33)(H2,28,30,31).
What are the key properties of 4-amino-N-[1-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylisoquinolin-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[1-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylisoquinolin-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 491.98 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylisoquinolin-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 158394994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).