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

C24H18ClN5O2S — CID 163272104

IUPAC4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(C(O)c3ccccc3Cl)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C24H18ClN5O2S/c1-12-6-7-13-14(8-9-27-19(13)21(31)15-4-2-3-5-17(15)25)18(12)30-24(32)16-10-33-22-20(16)28-11-29-23(22)26/h2-11,21,31H,1H3,(H,30,32)(H2,26,28,29)
InChIKeyFSRLFMFNHGDTGT-UHFFFAOYSA-N
MW475.96 g/mol
LogP5.12
Rot. Bonds4

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

4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 163272104) has the molecular formula C24H18ClN5O2S and a molecular weight of 475.96 g/mol. Its IUPAC name is 4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID163272104
Molecular FormulaC24H18ClN5O2S
Molecular Weight475.96 g/mol
Exact Mass475.09
IUPAC Name4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(C(O)c3ccccc3Cl)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C24H18ClN5O2S/c1-12-6-7-13-14(8-9-27-19(13)21(31)15-4-2-3-5-17(15)25)18(12)30-24(32)16-10-33-22-20(16)28-11-29-23(22)26/h2-11,21,31H,1H3,(H,30,32)(H2,26,28,29)
InChIKeyFSRLFMFNHGDTGT-UHFFFAOYSA-N
XLogP5.12
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.96
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 163272104) is 4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1ccc2c(C(O)c3ccccc3Cl)nccc2c1NC(=O)c1csc2c(N)ncnc12.
What is the InChIKey of 4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is FSRLFMFNHGDTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O2S/c1-12-6-7-13-14(8-9-27-19(13)21(31)15-4-2-3-5-17(15)25)18(12)30-24(32)16-10-33-22-20(16)28-11-29-23(22)26/h2-11,21,31H,1H3,(H,30,32)(H2,26,28,29).
What are the key properties of 4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 475.96 g/mol, XLogP of 5.12, 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-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 163272104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).