6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol

C25H28ClN5O4S — CID 91434764

IUPAC6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol
SMILESCC(C)Oc1cc2cn(C)c(O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C25H28ClN5O4S/c1-14(2)35-21-10-16-13-31(5)24(32)17(16)11-20(21)29-25-27-12-18(26)23(30-25)28-19-8-6-7-9-22(19)36(33,34)15(3)4/h6-15,32H,1-5H3,(H2,27,28,29,30)
InChIKeyFYRKARPRPGTXOQ-UHFFFAOYSA-N
MW530.05 g/mol
LogP5.78
Rot. Bonds8

About 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol

6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol (PubChem CID 91434764) has the molecular formula C25H28ClN5O4S and a molecular weight of 530.05 g/mol. Its IUPAC name is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol.

Molecular Properties

Compound Name6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol
PubChem CID91434764
Molecular FormulaC25H28ClN5O4S
Molecular Weight530.05 g/mol
Exact Mass529.16
IUPAC Name6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol
SMILESCC(C)Oc1cc2cn(C)c(O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C25H28ClN5O4S/c1-14(2)35-21-10-16-13-31(5)24(32)17(16)11-20(21)29-25-27-12-18(26)23(30-25)28-19-8-6-7-9-22(19)36(33,34)15(3)4/h6-15,32H,1-5H3,(H2,27,28,29,30)
InChIKeyFYRKARPRPGTXOQ-UHFFFAOYSA-N
XLogP5.78
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.05
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxyisoindol-1-ol
CID 91536317
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3R)-piperidin-3-yl]-5-propan-2-yloxyisoindol-1-ol
CID 91357497
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,2-dimethyl-4-propan-2-yloxybenzamide
CID 25160678
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropane-1,3-diol
CID 59764380
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol
CID 59764398
2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]acetaldehyde
CID 87673119
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide
CID 59764514
ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate
CID 59764426
5-chloro-2-N-(2-ethyl-1,1-dimethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048560
5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 130443433
2-N-[5-[(Z)-3-aminobut-2-enimidoyl]-4-methyl-2-propan-2-yloxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 143694652
5-chloro-2-N-[4-[(2S,6S)-2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 138678723

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol?
The IUPAC name of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol (CID 91434764) is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol.
What is the SMILES notation for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol?
The canonical SMILES for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol is CC(C)Oc1cc2cn(C)c(O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol?
The InChIKey is FYRKARPRPGTXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O4S/c1-14(2)35-21-10-16-13-31(5)24(32)17(16)11-20(21)29-25-27-12-18(26)23(30-25)28-19-8-6-7-9-22(19)36(33,34)15(3)4/h6-15,32H,1-5H3,(H2,27,28,29,30).
What are the key properties of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol?
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol has a molecular weight of 530.05 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol is sourced from PubChem (CID 91434764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).