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

C24H17ClFN5O2S — CID 167052656

IUPAC4-amino-N-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(C(O)c3ccc(Cl)cc3F)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C24H17ClFN5O2S/c1-11-2-4-13-14(6-7-28-19(13)21(32)15-5-3-12(25)8-17(15)26)18(11)31-24(33)16-9-34-22-20(16)29-10-30-23(22)27/h2-10,21,32H,1H3,(H,31,33)(H2,27,29,30)
InChIKeyVZRJWJRXUXNMFD-UHFFFAOYSA-N
MW493.95 g/mol
LogP5.26
Rot. Bonds4

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

4-amino-N-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 167052656) has the molecular formula C24H17ClFN5O2S and a molecular weight of 493.95 g/mol. Its IUPAC name is 4-amino-N-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID167052656
Molecular FormulaC24H17ClFN5O2S
Molecular Weight493.95 g/mol
Exact Mass493.08
IUPAC Name4-amino-N-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(C(O)c3ccc(Cl)cc3F)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C24H17ClFN5O2S/c1-11-2-4-13-14(6-7-28-19(13)21(32)15-5-3-12(25)8-17(15)26)18(11)31-24(33)16-9-34-22-20(16)29-10-30-23(22)27/h2-10,21,32H,1H3,(H,31,33)(H2,27,29,30)
InChIKeyVZRJWJRXUXNMFD-UHFFFAOYSA-N
XLogP5.26
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.95
LogP ≤ 55.26
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-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 167052656) is 4-amino-N-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1ccc2c(C(O)c3ccc(Cl)cc3F)nccc2c1NC(=O)c1csc2c(N)ncnc12.
What is the InChIKey of 4-amino-N-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is VZRJWJRXUXNMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN5O2S/c1-11-2-4-13-14(6-7-28-19(13)21(32)15-5-3-12(25)8-17(15)26)18(11)31-24(33)16-9-34-22-20(16)29-10-30-23(22)27/h2-10,21,32H,1H3,(H,31,33)(H2,27,29,30).
What are the key properties of 4-amino-N-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 493.95 g/mol, XLogP of 5.26, 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-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 167052656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).