5-chloro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C24H28ClN5O3S — CID 129048479

IUPAC5-chloro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(C)CC2
InChIInChI=1S/C24H28ClN5O3S/c1-15(2)34(31,32)22-8-6-5-7-19(22)27-23-18(25)13-26-24(29-23)28-20-11-17-14-30(3)10-9-16(17)12-21(20)33-4/h5-8,11-13,15H,9-10,14H2,1-4H3,(H2,26,27,28,29)
InChIKeyFKFTVEPJIOFORF-UHFFFAOYSA-N
MW502.04 g/mol
LogP4.80
Rot. Bonds7

About 5-chloro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 129048479) has the molecular formula C24H28ClN5O3S and a molecular weight of 502.04 g/mol. Its IUPAC name is 5-chloro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID129048479
Molecular FormulaC24H28ClN5O3S
Molecular Weight502.04 g/mol
Exact Mass501.16
IUPAC Name5-chloro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(C)CC2
InChIInChI=1S/C24H28ClN5O3S/c1-15(2)34(31,32)22-8-6-5-7-19(22)27-23-18(25)13-26-24(29-23)28-20-11-17-14-30(3)10-9-16(17)12-21(20)33-4/h5-8,11-13,15H,9-10,14H2,1-4H3,(H2,26,27,28,29)
InChIKeyFKFTVEPJIOFORF-UHFFFAOYSA-N
XLogP4.80
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.04
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-chloro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

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Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(7-isopropoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrimidine-2,4-diamine
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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
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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
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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
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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
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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
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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 5-chloro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 129048479) is 5-chloro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(C)CC2.
What is the InChIKey of 5-chloro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is FKFTVEPJIOFORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3S/c1-15(2)34(31,32)22-8-6-5-7-19(22)27-23-18(25)13-26-24(29-23)28-20-11-17-14-30(3)10-9-16(17)12-21(20)33-4/h5-8,11-13,15H,9-10,14H2,1-4H3,(H2,26,27,28,29).
What are the key properties of 5-chloro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 502.04 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 129048479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).