2-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol

C31H43N5O4S — CID 71764397

IUPAC2-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol
SMILESCc1cc(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCO)CC1
InChIInChI=1S/C31H43N5O4S/c1-20(2)40-28-18-25(24-11-13-36(14-12-24)15-16-37)22(5)17-27(28)34-31-32-19-23(6)30(35-31)33-26-9-7-8-10-29(26)41(38,39)21(3)4/h7-10,17-21,24,37H,11-16H2,1-6H3,(H2,32,33,34,35)
InChIKeyUKUFMIUQNWAMIB-UHFFFAOYSA-N
MW581.78 g/mol
LogP5.72
Rot. Bonds11

About 2-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol

2-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol (PubChem CID 71764397) has the molecular formula C31H43N5O4S and a molecular weight of 581.78 g/mol. Its IUPAC name is 2-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol
PubChem CID71764397
Molecular FormulaC31H43N5O4S
Molecular Weight581.78 g/mol
Exact Mass581.30
IUPAC Name2-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol
SMILESCc1cc(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCO)CC1
InChIInChI=1S/C31H43N5O4S/c1-20(2)40-28-18-25(24-11-13-36(14-12-24)15-16-37)22(5)17-27(28)34-31-32-19-23(6)30(35-31)33-26-9-7-8-10-29(26)41(38,39)21(3)4/h7-10,17-21,24,37H,11-16H2,1-6H3,(H2,32,33,34,35)
InChIKeyUKUFMIUQNWAMIB-UHFFFAOYSA-N
XLogP5.72
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.78
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol (CID 71764397) is 2-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol is Cc1cc(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCO)CC1.
What is the InChIKey of 2-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol?
The InChIKey is UKUFMIUQNWAMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O4S/c1-20(2)40-28-18-25(24-11-13-36(14-12-24)15-16-37)22(5)17-27(28)34-31-32-19-23(6)30(35-31)33-26-9-7-8-10-29(26)41(38,39)21(3)4/h7-10,17-21,24,37H,11-16H2,1-6H3,(H2,32,33,34,35).
What are the key properties of 2-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol?
2-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol has a molecular weight of 581.78 g/mol, XLogP of 5.72, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 71764397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).