2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol

C26H33ClN4O4S — CID 59764398

IUPAC2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol
SMILESCC(C)Oc1cc(C(C)(C)CO)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C26H33ClN4O4S/c1-16(2)35-22-13-18(26(5,6)15-32)11-12-20(22)30-25-28-14-19(27)24(31-25)29-21-9-7-8-10-23(21)36(33,34)17(3)4/h7-14,16-17,32H,15H2,1-6H3,(H2,28,29,30,31)
InChIKeySCNMVVHLHHMLIA-UHFFFAOYSA-N
MW533.09 g/mol
LogP5.86
Rot. Bonds10

About 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol

2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol (PubChem CID 59764398) has the molecular formula C26H33ClN4O4S and a molecular weight of 533.09 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol
PubChem CID59764398
Molecular FormulaC26H33ClN4O4S
Molecular Weight533.09 g/mol
Exact Mass532.19
IUPAC Name2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol
SMILESCC(C)Oc1cc(C(C)(C)CO)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C26H33ClN4O4S/c1-16(2)35-22-13-18(26(5,6)15-32)11-12-20(22)30-25-28-14-19(27)24(31-25)29-21-9-7-8-10-23(21)36(33,34)17(3)4/h7-14,16-17,32H,15H2,1-6H3,(H2,28,29,30,31)
InChIKeySCNMVVHLHHMLIA-UHFFFAOYSA-N
XLogP5.86
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.09
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

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-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,2-dimethyl-4-propan-2-yloxybenzamide
CID 25160678
2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]acetaldehyde
CID 87673119
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol
CID 91434764
2-N-[4-(1-amino-2-methylpropan-2-yl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449966
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(dimethylamino)acetamide
CID 145195384
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide
CID 145195406
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
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-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide
CID 59764514
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol?
The IUPAC name of 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol (CID 59764398) is 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol is CC(C)Oc1cc(C(C)(C)CO)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol?
The InChIKey is SCNMVVHLHHMLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O4S/c1-16(2)35-22-13-18(26(5,6)15-32)11-12-20(22)30-25-28-14-19(27)24(31-25)29-21-9-7-8-10-23(21)36(33,34)17(3)4/h7-14,16-17,32H,15H2,1-6H3,(H2,28,29,30,31).
What are the key properties of 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol?
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol has a molecular weight of 533.09 g/mol, XLogP of 5.86, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol is sourced from PubChem (CID 59764398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).