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

C24H18FN5O2S — CID 163272169

IUPAC4-amino-N-[1-[(4-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(C(O)c3ccc(F)cc3)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C24H18FN5O2S/c1-12-2-7-15-16(8-9-27-19(15)21(31)13-3-5-14(25)6-4-13)18(12)30-24(32)17-10-33-22-20(17)28-11-29-23(22)26/h2-11,21,31H,1H3,(H,30,32)(H2,26,28,29)
InChIKeyMKTFWZVXYHJMAX-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.60
Rot. Bonds4

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

4-amino-N-[1-[(4-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 163272169) has the molecular formula C24H18FN5O2S and a molecular weight of 459.51 g/mol. Its IUPAC name is 4-amino-N-[1-[(4-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-[(4-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID163272169
Molecular FormulaC24H18FN5O2S
Molecular Weight459.51 g/mol
Exact Mass459.12
IUPAC Name4-amino-N-[1-[(4-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(C(O)c3ccc(F)cc3)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C24H18FN5O2S/c1-12-2-7-15-16(8-9-27-19(15)21(31)13-3-5-14(25)6-4-13)18(12)30-24(32)17-10-33-22-20(17)28-11-29-23(22)26/h2-11,21,31H,1H3,(H,30,32)(H2,26,28,29)
InChIKeyMKTFWZVXYHJMAX-UHFFFAOYSA-N
XLogP4.60
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-acetylanilino)-6-methylisoquinolin-5-yl]-4-aminothieno[3,2-d]pyrimidine-7-carboxamide
CID 71622312
4-amino-N-[1-(4-methoxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 71602593
4-amino-N-[1-[4-(difluoromethoxy)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 71621440
4-amino-N-[1-(3-chloro-2-fluoro-4-hydroxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 138677001
4-amino-N-[6-methyl-1-[3-(trifluoromethyl)benzoyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 163272101
4-amino-N-[1-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 163272118
4-amino-N-(1-((2-fluorophenyl)(hydroxy)methyl)-6-methylisoquinolin-5-yl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 163272259
4-amino-N-[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 167052650
4-amino-N-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 167052656
4-amino-N-(1-((2-chlorophenyl)(hydroxy)methyl)-6-methylisoquinolin-5-yl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 163272104
4-amino-N-(1-(hydroxy(4-methoxyphenyl)methyl)-6-methylisoquinolin-5-yl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 163272152
4-amino-N-(1-((3-chlorophenyl)(hydroxy)methyl)-6-methylisoquinolin-5-yl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 163272177

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-[(4-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[1-[(4-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 163272169) is 4-amino-N-[1-[(4-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[1-[(4-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[1-[(4-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1ccc2c(C(O)c3ccc(F)cc3)nccc2c1NC(=O)c1csc2c(N)ncnc12.
What is the InChIKey of 4-amino-N-[1-[(4-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is MKTFWZVXYHJMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O2S/c1-12-2-7-15-16(8-9-27-19(15)21(31)13-3-5-14(25)6-4-13)18(12)30-24(32)17-10-33-22-20(17)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-[(4-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[1-[(4-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 4.60, 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-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 163272169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).