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

C25H28ClN5O4S — CID 129147986

IUPAC1-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(C(C)=O)CC2
InChIInChI=1S/C25H28ClN5O4S/c1-15(2)36(33,34)23-8-6-5-7-20(23)28-24-19(26)13-27-25(30-24)29-21-11-18-14-31(16(3)32)10-9-17(18)12-22(21)35-4/h5-8,11-13,15H,9-10,14H2,1-4H3,(H2,27,28,29,30)
InChIKeyPJOYTXHUVKUNJM-UHFFFAOYSA-N
MW530.05 g/mol
LogP4.71
Rot. Bonds7

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

1-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 129147986) has the molecular formula C25H28ClN5O4S and a molecular weight of 530.05 g/mol. Its IUPAC name is 1-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID129147986
Molecular FormulaC25H28ClN5O4S
Molecular Weight530.05 g/mol
Exact Mass529.16
IUPAC Name1-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(C(C)=O)CC2
InChIInChI=1S/C25H28ClN5O4S/c1-15(2)36(33,34)23-8-6-5-7-20(23)28-24-19(26)13-27-25(30-24)29-21-11-18-14-31(16(3)32)10-9-17(18)12-22(21)35-4/h5-8,11-13,15H,9-10,14H2,1-4H3,(H2,27,28,29,30)
InChIKeyPJOYTXHUVKUNJM-UHFFFAOYSA-N
XLogP4.71
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.05
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 129147986) is 1-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(C(C)=O)CC2.
What is the InChIKey of 1-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is PJOYTXHUVKUNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O4S/c1-15(2)36(33,34)23-8-6-5-7-20(23)28-24-19(26)13-27-25(30-24)29-21-11-18-14-31(16(3)32)10-9-17(18)12-22(21)35-4/h5-8,11-13,15H,9-10,14H2,1-4H3,(H2,27,28,29,30).
What are the key properties of 1-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 530.05 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 129147986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).