6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3R)-piperidin-3-yl]-5-propan-2-yloxyisoindol-1-ol

C29H35ClN6O4S — CID 91357497

IUPAC6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3R)-piperidin-3-yl]-5-propan-2-yloxyisoindol-1-ol
SMILESCC(C)Oc1cc2cn([C@@H]3CCCNC3)c(O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C29H35ClN6O4S/c1-17(2)40-25-12-19-16-36(20-8-7-11-31-14-20)28(37)21(19)13-24(25)34-29-32-15-22(30)27(35-29)33-23-9-5-6-10-26(23)41(38,39)18(3)4/h5-6,9-10,12-13,15-18,20,31,37H,7-8,11,14H2,1-4H3,(H2,32,33,34,35)/t20-/m1/s1
InChIKeyNEGIAAWBIRSUIK-HXUWFJFHSA-N
MW599.16 g/mol
LogP6.17
Rot. Bonds9

About 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3R)-piperidin-3-yl]-5-propan-2-yloxyisoindol-1-ol

6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3R)-piperidin-3-yl]-5-propan-2-yloxyisoindol-1-ol (PubChem CID 91357497) has the molecular formula C29H35ClN6O4S and a molecular weight of 599.16 g/mol. Its IUPAC name is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3R)-piperidin-3-yl]-5-propan-2-yloxyisoindol-1-ol.

Molecular Properties

Compound Name6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3R)-piperidin-3-yl]-5-propan-2-yloxyisoindol-1-ol
PubChem CID91357497
Molecular FormulaC29H35ClN6O4S
Molecular Weight599.16 g/mol
Exact Mass598.21
IUPAC Name6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3R)-piperidin-3-yl]-5-propan-2-yloxyisoindol-1-ol
SMILESCC(C)Oc1cc2cn([C@@H]3CCCNC3)c(O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C29H35ClN6O4S/c1-17(2)40-25-12-19-16-36(20-8-7-11-31-14-20)28(37)21(19)13-24(25)34-29-32-15-22(30)27(35-29)33-23-9-5-6-10-26(23)41(38,39)18(3)4/h5-6,9-10,12-13,15-18,20,31,37H,7-8,11,14H2,1-4H3,(H2,32,33,34,35)/t20-/m1/s1
InChIKeyNEGIAAWBIRSUIK-HXUWFJFHSA-N
XLogP6.17
TPSA130.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.16
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3R)-piperidin-3-yl]-5-propan-2-yloxyisoindol-1-ol with MolForge

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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-methyl-5-propan-2-yloxyisoindol-1-ol
CID 91434764
2-(azetidin-3-ylmethyl)-6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one
CID 59764515
5-[[4-[1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one
CID 175906478
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
5-chloro-2-N-[4-[(2R,5S)-5-(dimethylamino)piperidin-2-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58374574
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-(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
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol
CID 59764398
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropane-1,3-diol
CID 59764380
5-chloro-2-N-(6-methoxy-2-piperidin-4-yl-1,2,3,4-tetrahydroquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048521

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3R)-piperidin-3-yl]-5-propan-2-yloxyisoindol-1-ol?
The IUPAC name of 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) is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3R)-piperidin-3-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-[(3R)-piperidin-3-yl]-5-propan-2-yloxyisoindol-1-ol?
The canonical SMILES for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3R)-piperidin-3-yl]-5-propan-2-yloxyisoindol-1-ol is CC(C)Oc1cc2cn([C@@H]3CCCNC3)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-[(3R)-piperidin-3-yl]-5-propan-2-yloxyisoindol-1-ol?
The InChIKey is NEGIAAWBIRSUIK-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H35ClN6O4S/c1-17(2)40-25-12-19-16-36(20-8-7-11-31-14-20)28(37)21(19)13-24(25)34-29-32-15-22(30)27(35-29)33-23-9-5-6-10-26(23)41(38,39)18(3)4/h5-6,9-10,12-13,15-18,20,31,37H,7-8,11,14H2,1-4H3,(H2,32,33,34,35)/t20-/m1/s1.
What are the key properties of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3R)-piperidin-3-yl]-5-propan-2-yloxyisoindol-1-ol?
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3R)-piperidin-3-yl]-5-propan-2-yloxyisoindol-1-ol has a molecular weight of 599.16 g/mol, XLogP of 6.17, 9 rotatable bonds, 4 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-[(3R)-piperidin-3-yl]-5-propan-2-yloxyisoindol-1-ol is sourced from PubChem (CID 91357497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).