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

C25H21N5O3S — CID 163272152

IUPAC4-amino-N-[1-[hydroxy-(4-methoxyphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1ccc(C(O)c2nccc3c(NC(=O)c4csc5c(N)ncnc45)c(C)ccc23)cc1
InChIInChI=1S/C25H21N5O3S/c1-13-3-8-16-17(9-10-27-20(16)22(31)14-4-6-15(33-2)7-5-14)19(13)30-25(32)18-11-34-23-21(18)28-12-29-24(23)26/h3-12,22,31H,1-2H3,(H,30,32)(H2,26,28,29)
InChIKeyKVCMPNZGBHOIIB-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.47
Rot. Bonds5

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

4-amino-N-[1-[hydroxy-(4-methoxyphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 163272152) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-amino-N-[1-[hydroxy-(4-methoxyphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-[hydroxy-(4-methoxyphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID163272152
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name4-amino-N-[1-[hydroxy-(4-methoxyphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1ccc(C(O)c2nccc3c(NC(=O)c4csc5c(N)ncnc45)c(C)ccc23)cc1
InChIInChI=1S/C25H21N5O3S/c1-13-3-8-16-17(9-10-27-20(16)22(31)14-4-6-15(33-2)7-5-14)19(13)30-25(32)18-11-34-23-21(18)28-12-29-24(23)26/h3-12,22,31H,1-2H3,(H,30,32)(H2,26,28,29)
InChIKeyKVCMPNZGBHOIIB-UHFFFAOYSA-N
XLogP4.47
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-[hydroxy-(4-methoxyphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[1-[hydroxy-(4-methoxyphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 163272152) is 4-amino-N-[1-[hydroxy-(4-methoxyphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[1-[hydroxy-(4-methoxyphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[1-[hydroxy-(4-methoxyphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is COc1ccc(C(O)c2nccc3c(NC(=O)c4csc5c(N)ncnc45)c(C)ccc23)cc1.
What is the InChIKey of 4-amino-N-[1-[hydroxy-(4-methoxyphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is KVCMPNZGBHOIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-13-3-8-16-17(9-10-27-20(16)22(31)14-4-6-15(33-2)7-5-14)19(13)30-25(32)18-11-34-23-21(18)28-12-29-24(23)26/h3-12,22,31H,1-2H3,(H,30,32)(H2,26,28,29).
What are the key properties of 4-amino-N-[1-[hydroxy-(4-methoxyphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[1-[hydroxy-(4-methoxyphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 471.54 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-[hydroxy-(4-methoxyphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 163272152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).