2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropane-1,3-diol

C26H33ClN4O5S — CID 59764380

IUPAC2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropane-1,3-diol
SMILESCC(C)Oc1cc(C(C)(CO)CO)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C26H33ClN4O5S/c1-16(2)36-22-12-18(26(5,14-32)15-33)10-11-20(22)30-25-28-13-19(27)24(31-25)29-21-8-6-7-9-23(21)37(34,35)17(3)4/h6-13,16-17,32-33H,14-15H2,1-5H3,(H2,28,29,30,31)
InChIKeyYOAHJWIHADHMOO-UHFFFAOYSA-N
MW549.09 g/mol
LogP4.83
Rot. Bonds11

About 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropane-1,3-diol

2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropane-1,3-diol (PubChem CID 59764380) has the molecular formula C26H33ClN4O5S and a molecular weight of 549.09 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropane-1,3-diol
PubChem CID59764380
Molecular FormulaC26H33ClN4O5S
Molecular Weight549.09 g/mol
Exact Mass548.19
IUPAC Name2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropane-1,3-diol
SMILESCC(C)Oc1cc(C(C)(CO)CO)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C26H33ClN4O5S/c1-16(2)36-22-12-18(26(5,14-32)15-33)10-11-20(22)30-25-28-13-19(27)24(31-25)29-21-8-6-7-9-23(21)37(34,35)17(3)4/h6-13,16-17,32-33H,14-15H2,1-5H3,(H2,28,29,30,31)
InChIKeyYOAHJWIHADHMOO-UHFFFAOYSA-N
XLogP4.83
TPSA133.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.09
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropane-1,3-diol 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-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
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol
CID 91434764
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,2-dimethyl-4-propan-2-yloxybenzamide
CID 25160678
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(dimethylamino)acetamide
CID 145195384
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
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
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide
CID 145195406
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
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

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-methylpropane-1,3-diol?
The IUPAC name of 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropane-1,3-diol (CID 59764380) is 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropane-1,3-diol is CC(C)Oc1cc(C(C)(CO)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-methylpropane-1,3-diol?
The InChIKey is YOAHJWIHADHMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O5S/c1-16(2)36-22-12-18(26(5,14-32)15-33)10-11-20(22)30-25-28-13-19(27)24(31-25)29-21-8-6-7-9-23(21)37(34,35)17(3)4/h6-13,16-17,32-33H,14-15H2,1-5H3,(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-methylpropane-1,3-diol?
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropane-1,3-diol has a molecular weight of 549.09 g/mol, XLogP of 4.83, 11 rotatable bonds, 4 hydrogen bond donors, and 9 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-methylpropane-1,3-diol is sourced from PubChem (CID 59764380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).