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

C24H17Cl2N5OS — CID 146970871

IUPAC4-amino-N-[1-[(3,5-dichlorophenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(Cc3cc(Cl)cc(Cl)c3)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C24H17Cl2N5OS/c1-12-2-3-16-17(4-5-28-19(16)8-13-6-14(25)9-15(26)7-13)20(12)31-24(32)18-10-33-22-21(18)29-11-30-23(22)27/h2-7,9-11H,8H2,1H3,(H,31,32)(H2,27,29,30)
InChIKeyAMKAZHMLEDLCRO-UHFFFAOYSA-N
MW494.41 g/mol
LogP6.28
Rot. Bonds4

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

4-amino-N-[1-[(3,5-dichlorophenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 146970871) has the molecular formula C24H17Cl2N5OS and a molecular weight of 494.41 g/mol. Its IUPAC name is 4-amino-N-[1-[(3,5-dichlorophenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-[(3,5-dichlorophenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID146970871
Molecular FormulaC24H17Cl2N5OS
Molecular Weight494.41 g/mol
Exact Mass493.05
IUPAC Name4-amino-N-[1-[(3,5-dichlorophenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(Cc3cc(Cl)cc(Cl)c3)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C24H17Cl2N5OS/c1-12-2-3-16-17(4-5-28-19(16)8-13-6-14(25)9-15(26)7-13)20(12)31-24(32)18-10-33-22-21(18)29-11-30-23(22)27/h2-7,9-11H,8H2,1H3,(H,31,32)(H2,27,29,30)
InChIKeyAMKAZHMLEDLCRO-UHFFFAOYSA-N
XLogP6.28
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.41
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[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-[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-3-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 168854279
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-[(3,5-dichlorophenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[1-[(3,5-dichlorophenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 146970871) is 4-amino-N-[1-[(3,5-dichlorophenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[1-[(3,5-dichlorophenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[1-[(3,5-dichlorophenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1ccc2c(Cc3cc(Cl)cc(Cl)c3)nccc2c1NC(=O)c1csc2c(N)ncnc12.
What is the InChIKey of 4-amino-N-[1-[(3,5-dichlorophenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is AMKAZHMLEDLCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N5OS/c1-12-2-3-16-17(4-5-28-19(16)8-13-6-14(25)9-15(26)7-13)20(12)31-24(32)18-10-33-22-21(18)29-11-30-23(22)27/h2-7,9-11H,8H2,1H3,(H,31,32)(H2,27,29,30).
What are the key properties of 4-amino-N-[1-[(3,5-dichlorophenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[1-[(3,5-dichlorophenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 494.41 g/mol, XLogP of 6.28, 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-[(3,5-dichlorophenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 146970871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).