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

C25H20ClN5OS — CID 167052614

IUPAC4-amino-N-[1-[(3-chloro-5-methylphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1cc(Cl)cc(Cc2nccc3c(NC(=O)c4csc5c(N)ncnc45)c(C)ccc23)c1
InChIInChI=1S/C25H20ClN5OS/c1-13-7-15(9-16(26)8-13)10-20-17-4-3-14(2)21(18(17)5-6-28-20)31-25(32)19-11-33-23-22(19)29-12-30-24(23)27/h3-9,11-12H,10H2,1-2H3,(H,31,32)(H2,27,29,30)
InChIKeyIFCRVVKIDFQRPL-UHFFFAOYSA-N
MW473.99 g/mol
LogP5.94
Rot. Bonds4

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

4-amino-N-[1-[(3-chloro-5-methylphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 167052614) has the molecular formula C25H20ClN5OS and a molecular weight of 473.99 g/mol. Its IUPAC name is 4-amino-N-[1-[(3-chloro-5-methylphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-[(3-chloro-5-methylphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID167052614
Molecular FormulaC25H20ClN5OS
Molecular Weight473.99 g/mol
Exact Mass473.11
IUPAC Name4-amino-N-[1-[(3-chloro-5-methylphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1cc(Cl)cc(Cc2nccc3c(NC(=O)c4csc5c(N)ncnc45)c(C)ccc23)c1
InChIInChI=1S/C25H20ClN5OS/c1-13-7-15(9-16(26)8-13)10-20-17-4-3-14(2)21(18(17)5-6-28-20)31-25(32)19-11-33-23-22(19)29-12-30-24(23)27/h3-9,11-12H,10H2,1-2H3,(H,31,32)(H2,27,29,30)
InChIKeyIFCRVVKIDFQRPL-UHFFFAOYSA-N
XLogP5.94
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 55.94
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-[[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-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 71621896
4-amino-N-[1-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylisoquinolin-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 158394994
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-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
CID 163272318
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-3-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 168854279
4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
CID 163272135
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide
CID 167052634
N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[4-[(3-hydroxypropylamino)methyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89239400

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-[(3-chloro-5-methylphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[1-[(3-chloro-5-methylphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 167052614) is 4-amino-N-[1-[(3-chloro-5-methylphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[1-[(3-chloro-5-methylphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[1-[(3-chloro-5-methylphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1cc(Cl)cc(Cc2nccc3c(NC(=O)c4csc5c(N)ncnc45)c(C)ccc23)c1.
What is the InChIKey of 4-amino-N-[1-[(3-chloro-5-methylphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is IFCRVVKIDFQRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5OS/c1-13-7-15(9-16(26)8-13)10-20-17-4-3-14(2)21(18(17)5-6-28-20)31-25(32)19-11-33-23-22(19)29-12-30-24(23)27/h3-9,11-12H,10H2,1-2H3,(H,31,32)(H2,27,29,30).
What are the key properties of 4-amino-N-[1-[(3-chloro-5-methylphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[1-[(3-chloro-5-methylphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 473.99 g/mol, XLogP of 5.94, 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-5-methylphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 167052614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).