5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-4-(propan-2-yloxymethyl)benzamide

C29H37ClN6O4S — CID 123447999

IUPAC5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-4-(propan-2-yloxymethyl)benzamide
SMILESCC(C)OCc1cc(C2CCNCC2)c(C(N)=O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C29H37ClN6O4S/c1-17(2)40-16-20-13-21(19-9-11-32-12-10-19)22(27(31)37)14-25(20)35-29-33-15-23(30)28(36-29)34-24-7-5-6-8-26(24)41(38,39)18(3)4/h5-8,13-15,17-19,32H,9-12,16H2,1-4H3,(H2,31,37)(H2,33,34,35,36)
InChIKeyHRURPHHRUAYGLK-UHFFFAOYSA-N
MW601.17 g/mol
LogP5.29
Rot. Bonds11

About 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-4-(propan-2-yloxymethyl)benzamide

5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-4-(propan-2-yloxymethyl)benzamide (PubChem CID 123447999) has the molecular formula C29H37ClN6O4S and a molecular weight of 601.17 g/mol. Its IUPAC name is 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-4-(propan-2-yloxymethyl)benzamide.

Molecular Properties

Compound Name5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-4-(propan-2-yloxymethyl)benzamide
PubChem CID123447999
Molecular FormulaC29H37ClN6O4S
Molecular Weight601.17 g/mol
Exact Mass600.23
IUPAC Name5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-4-(propan-2-yloxymethyl)benzamide
SMILESCC(C)OCc1cc(C2CCNCC2)c(C(N)=O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C29H37ClN6O4S/c1-17(2)40-16-20-13-21(19-9-11-32-12-10-19)22(27(31)37)14-25(20)35-29-33-15-23(30)28(36-29)34-24-7-5-6-8-26(24)41(38,39)18(3)4/h5-8,13-15,17-19,32H,9-12,16H2,1-4H3,(H2,31,37)(H2,33,34,35,36)
InChIKeyHRURPHHRUAYGLK-UHFFFAOYSA-N
XLogP5.29
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.17
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(5-methyl-1H-pyrazol-3-yl)-4-(propan-2-yloxymethyl)benzamide
CID 71133785
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(morpholin-4-ylmethyl)-4-(propan-2-yloxymethyl)benzamide
CID 123745463
5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 176671649
5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764054
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-2-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-yloxybenzamide
CID 87402974
6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide
CID 166735114
5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 71764055
11-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]undecanamide
CID 166735104
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
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,2-dimethyl-4-propan-2-yloxybenzamide
CID 25160678
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-4-(propan-2-yloxymethyl)benzamide?
The IUPAC name of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-4-(propan-2-yloxymethyl)benzamide (CID 123447999) is 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-4-(propan-2-yloxymethyl)benzamide.
What is the SMILES notation for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-4-(propan-2-yloxymethyl)benzamide?
The canonical SMILES for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-4-(propan-2-yloxymethyl)benzamide is CC(C)OCc1cc(C2CCNCC2)c(C(N)=O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-4-(propan-2-yloxymethyl)benzamide?
The InChIKey is HRURPHHRUAYGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN6O4S/c1-17(2)40-16-20-13-21(19-9-11-32-12-10-19)22(27(31)37)14-25(20)35-29-33-15-23(30)28(36-29)34-24-7-5-6-8-26(24)41(38,39)18(3)4/h5-8,13-15,17-19,32H,9-12,16H2,1-4H3,(H2,31,37)(H2,33,34,35,36).
What are the key properties of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-4-(propan-2-yloxymethyl)benzamide?
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-4-(propan-2-yloxymethyl)benzamide has a molecular weight of 601.17 g/mol, XLogP of 5.29, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-4-(propan-2-yloxymethyl)benzamide is sourced from PubChem (CID 123447999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).