2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanol

C25H30ClN5O4S — CID 129048500

IUPAC2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(CCO)C2
InChIInChI=1S/C25H30ClN5O4S/c1-16(2)36(33,34)23-7-5-4-6-20(23)28-24-19(26)14-27-25(30-24)29-21-12-17-8-9-31(10-11-32)15-18(17)13-22(21)35-3/h4-7,12-14,16,32H,8-11,15H2,1-3H3,(H2,27,28,29,30)
InChIKeyKLUMLMPIENTQJN-UHFFFAOYSA-N
MW532.07 g/mol
LogP4.16
Rot. Bonds9

About 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanol

2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanol (PubChem CID 129048500) has the molecular formula C25H30ClN5O4S and a molecular weight of 532.07 g/mol. Its IUPAC name is 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanol.

Molecular Properties

Compound Name2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
PubChem CID129048500
Molecular FormulaC25H30ClN5O4S
Molecular Weight532.07 g/mol
Exact Mass531.17
IUPAC Name2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(CCO)C2
InChIInChI=1S/C25H30ClN5O4S/c1-16(2)36(33,34)23-7-5-4-6-20(23)28-24-19(26)14-27-25(30-24)29-21-12-17-8-9-31(10-11-32)15-18(17)13-22(21)35-3/h4-7,12-14,16,32H,8-11,15H2,1-3H3,(H2,27,28,29,30)
InChIKeyKLUMLMPIENTQJN-UHFFFAOYSA-N
XLogP4.16
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.07
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanol?
The IUPAC name of 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanol (CID 129048500) is 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanol.
What is the SMILES notation for 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanol?
The canonical SMILES for 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanol is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(CCO)C2.
What is the InChIKey of 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanol?
The InChIKey is KLUMLMPIENTQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O4S/c1-16(2)36(33,34)23-7-5-4-6-20(23)28-24-19(26)14-27-25(30-24)29-21-12-17-8-9-31(10-11-32)15-18(17)13-22(21)35-3/h4-7,12-14,16,32H,8-11,15H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanol?
2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanol has a molecular weight of 532.07 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanol is sourced from PubChem (CID 129048500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).