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

C30H37ClN6O4S — CID 91536317

IUPAC6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxyisoindol-1-ol
SMILESCC(C)Oc1cc2cn(C3CCN(C)CC3)c(O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C30H37ClN6O4S/c1-18(2)41-26-14-20-17-37(21-10-12-36(5)13-11-21)29(38)22(20)15-25(26)34-30-32-16-23(31)28(35-30)33-24-8-6-7-9-27(24)42(39,40)19(3)4/h6-9,14-19,21,38H,10-13H2,1-5H3,(H2,32,33,34,35)
InChIKeyZTPRPQWVYAXQAE-UHFFFAOYSA-N
MW613.18 g/mol
LogP6.51
Rot. Bonds9

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

6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxyisoindol-1-ol (PubChem CID 91536317) has the molecular formula C30H37ClN6O4S and a molecular weight of 613.18 g/mol. Its IUPAC name is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxyisoindol-1-ol.

Molecular Properties

Compound Name6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxyisoindol-1-ol
PubChem CID91536317
Molecular FormulaC30H37ClN6O4S
Molecular Weight613.18 g/mol
Exact Mass612.23
IUPAC Name6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxyisoindol-1-ol
SMILESCC(C)Oc1cc2cn(C3CCN(C)CC3)c(O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C30H37ClN6O4S/c1-18(2)41-26-14-20-17-37(21-10-12-36(5)13-11-21)29(38)22(20)15-25(26)34-30-32-16-23(31)28(35-30)33-24-8-6-7-9-27(24)42(39,40)19(3)4/h6-9,14-19,21,38H,10-13H2,1-5H3,(H2,32,33,34,35)
InChIKeyZTPRPQWVYAXQAE-UHFFFAOYSA-N
XLogP6.51
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.18
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxyisoindol-1-ol with MolForge

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Launch Full Analysis

Related Compounds

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
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol
CID 91434764
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-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]-6-propan-2-yloxy-3H-isoindol-1-one
CID 46221315
5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
CID 25159617
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,2-dimethyl-4-propan-2-yloxybenzamide
CID 25160678
5-chloro-2-N-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764219
5-chloro-2-N-(6-methoxy-1-methyl-3,4-dihydro-2H-quinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048495
5-chloro-2-N-[4-[(2R)-2,6-di(cyclobutyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 138712333
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol
CID 127031879
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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxyisoindol-1-ol?
The IUPAC name of 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) is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-5-propan-2-yloxyisoindol-1-ol?
The canonical SMILES for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxyisoindol-1-ol is CC(C)Oc1cc2cn(C3CCN(C)CC3)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-(1-methylpiperidin-4-yl)-5-propan-2-yloxyisoindol-1-ol?
The InChIKey is ZTPRPQWVYAXQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O4S/c1-18(2)41-26-14-20-17-37(21-10-12-36(5)13-11-21)29(38)22(20)15-25(26)34-30-32-16-23(31)28(35-30)33-24-8-6-7-9-27(24)42(39,40)19(3)4/h6-9,14-19,21,38H,10-13H2,1-5H3,(H2,32,33,34,35).
What are the key properties of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxyisoindol-1-ol?
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-5-propan-2-yloxyisoindol-1-ol has a molecular weight of 613.18 g/mol, XLogP of 6.51, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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-(1-methylpiperidin-4-yl)-5-propan-2-yloxyisoindol-1-ol is sourced from PubChem (CID 91536317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).