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

C25H28ClN5O5S — CID 129048515

IUPAC1-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(C(=O)CO)C2
InChIInChI=1S/C25H28ClN5O5S/c1-15(2)37(34,35)22-7-5-4-6-19(22)28-24-18(26)12-27-25(30-24)29-20-10-16-8-9-31(23(33)14-32)13-17(16)11-21(20)36-3/h4-7,10-12,15,32H,8-9,13-14H2,1-3H3,(H2,27,28,29,30)
InChIKeyVHAGOIOZMNDCRO-UHFFFAOYSA-N
MW546.05 g/mol
LogP3.68
Rot. Bonds8

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

1-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone (PubChem CID 129048515) has the molecular formula C25H28ClN5O5S and a molecular weight of 546.05 g/mol. Its IUPAC name is 1-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
PubChem CID129048515
Molecular FormulaC25H28ClN5O5S
Molecular Weight546.05 g/mol
Exact Mass545.15
IUPAC Name1-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(C(=O)CO)C2
InChIInChI=1S/C25H28ClN5O5S/c1-15(2)37(34,35)22-7-5-4-6-19(22)28-24-18(26)12-27-25(30-24)29-20-10-16-8-9-31(23(33)14-32)13-17(16)11-21(20)36-3/h4-7,10-12,15,32H,8-9,13-14H2,1-3H3,(H2,27,28,29,30)
InChIKeyVHAGOIOZMNDCRO-UHFFFAOYSA-N
XLogP3.68
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.05
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

Ceritinib
CID 57379345
Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)phenyl-N2-(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrimidine-2,4-diamine
CID 78319165
Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(7-isopropoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrimidine-2,4-diamine
CID 102593972
5-chloro-2-N-(2-ethyl-8-methoxy-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122186941
5-chloro-2-N-(3-ethyl-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122186943
1-[8-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 122186945
1-[7-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-hydroxyethanone
CID 122186946
2-[7-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol
CID 122186949
5-chloro-2-N-(8-methoxy-2-piperidin-4-yl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122187040
5-chloro-2-N-[8-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122187042
5-chloro-2-N-[7-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122187043
5-chloro-2-N-[(6E)-3-methoxy-5,5-dimethyl-6-(4-methylpiperazin-1-yl)imino-7,8-dihydronaphthalen-2-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127030999

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone (CID 129048515) is 1-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(C(=O)CO)C2.
What is the InChIKey of 1-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone?
The InChIKey is VHAGOIOZMNDCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O5S/c1-15(2)37(34,35)22-7-5-4-6-19(22)28-24-18(26)12-27-25(30-24)29-20-10-16-8-9-31(23(33)14-32)13-17(16)11-21(20)36-3/h4-7,10-12,15,32H,8-9,13-14H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 1-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone?
1-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone has a molecular weight of 546.05 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 129048515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).