4-(cyclopropylamino)-N-[1-[(4-methoxyanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide

C27H24N6O2S — CID 172839293

IUPAC4-(cyclopropylamino)-N-[1-[(4-methoxyanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide
SMILESCOc1ccc(NCc2nc(NC(=O)c3nc(NC4CC4)c4sccc4n3)cc3ccccc23)cc1
InChIInChI=1S/C27H24N6O2S/c1-35-19-10-8-17(9-11-19)28-15-22-20-5-3-2-4-16(20)14-23(30-22)32-27(34)26-31-21-12-13-36-24(21)25(33-26)29-18-6-7-18/h2-5,8-14,18,28H,6-7,15H2,1H3,(H,29,31,33)(H,30,32,34)
InChIKeyWORGWKXHODTNOF-UHFFFAOYSA-N
MW496.60 g/mol
LogP5.69
Rot. Bonds8

About 4-(cyclopropylamino)-N-[1-[(4-methoxyanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide

4-(cyclopropylamino)-N-[1-[(4-methoxyanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide (PubChem CID 172839293) has the molecular formula C27H24N6O2S and a molecular weight of 496.60 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[1-[(4-methoxyanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-[1-[(4-methoxyanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide
PubChem CID172839293
Molecular FormulaC27H24N6O2S
Molecular Weight496.60 g/mol
Exact Mass496.17
IUPAC Name4-(cyclopropylamino)-N-[1-[(4-methoxyanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide
SMILESCOc1ccc(NCc2nc(NC(=O)c3nc(NC4CC4)c4sccc4n3)cc3ccccc23)cc1
InChIInChI=1S/C27H24N6O2S/c1-35-19-10-8-17(9-11-19)28-15-22-20-5-3-2-4-16(20)14-23(30-22)32-27(34)26-31-21-12-13-36-24(21)25(33-26)29-18-6-7-18/h2-5,8-14,18,28H,6-7,15H2,1H3,(H,29,31,33)(H,30,32,34)
InChIKeyWORGWKXHODTNOF-UHFFFAOYSA-N
XLogP5.69
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[1-[(3-chloroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide
CID 172736889
4-[(3-methoxycyclopentyl)amino]-N-pyridin-2-ylthieno[2,3-d]pyrimidine-2-carboxamide
CID 164585066
N-[4-[[2-(3-fluoro-4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 122483203
4-N-(4-methoxycyclohexyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 145256416
6-(cyclopropylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109360895
N-(4-methoxyphenyl)anthracene-9-carboxamide
CID 86045651
N-(4-chlorophenyl)-4-(4-methoxyphenyl)quinazoline-2-carboxamide
CID 14528232
2-(cyclopropylamino)-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 84573928
N-[4-(cyclopropylamino)phenyl]-4-methoxybenzamide
CID 112979959
2-(3-cyclopentyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 45492469
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)-6-methylquinazoline-2-carboxamide
CID 68582532
N-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 46645921

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-[1-[(4-methoxyanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide?
The IUPAC name of 4-(cyclopropylamino)-N-[1-[(4-methoxyanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide (CID 172839293) is 4-(cyclopropylamino)-N-[1-[(4-methoxyanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-[1-[(4-methoxyanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide?
The canonical SMILES for 4-(cyclopropylamino)-N-[1-[(4-methoxyanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide is COc1ccc(NCc2nc(NC(=O)c3nc(NC4CC4)c4sccc4n3)cc3ccccc23)cc1.
What is the InChIKey of 4-(cyclopropylamino)-N-[1-[(4-methoxyanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide?
The InChIKey is WORGWKXHODTNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2S/c1-35-19-10-8-17(9-11-19)28-15-22-20-5-3-2-4-16(20)14-23(30-22)32-27(34)26-31-21-12-13-36-24(21)25(33-26)29-18-6-7-18/h2-5,8-14,18,28H,6-7,15H2,1H3,(H,29,31,33)(H,30,32,34).
What are the key properties of 4-(cyclopropylamino)-N-[1-[(4-methoxyanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide?
4-(cyclopropylamino)-N-[1-[(4-methoxyanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide has a molecular weight of 496.60 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-[1-[(4-methoxyanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 172839293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).