1-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide

C26H31ClN6O4S — CID 45482612

IUPAC1-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide
SMILESCCCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(C(N)=O)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C26H31ClN6O4S/c1-3-14-38(35,36)23-7-5-4-6-21(23)30-25-19(27)16-29-26(32-25)31-20-9-8-18(15-22(20)37-2)33-12-10-17(11-13-33)24(28)34/h4-9,15-17H,3,10-14H2,1-2H3,(H2,28,34)(H2,29,30,31,32)
InChIKeySCNUGLCBAKORRC-UHFFFAOYSA-N
MW559.09 g/mol
LogP4.51
Rot. Bonds10

About 1-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide

1-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide (PubChem CID 45482612) has the molecular formula C26H31ClN6O4S and a molecular weight of 559.09 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide
PubChem CID45482612
Molecular FormulaC26H31ClN6O4S
Molecular Weight559.09 g/mol
Exact Mass558.18
IUPAC Name1-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide
SMILESCCCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(C(N)=O)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C26H31ClN6O4S/c1-3-14-38(35,36)23-7-5-4-6-21(23)30-25-19(27)16-29-26(32-25)31-20-9-8-18(15-22(20)37-2)33-12-10-17(11-13-33)24(28)34/h4-9,15-17H,3,10-14H2,1-2H3,(H2,28,34)(H2,29,30,31,32)
InChIKeySCNUGLCBAKORRC-UHFFFAOYSA-N
XLogP4.51
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.09
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide (CID 45482612) is 1-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide is CCCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(C(N)=O)CC3)cc2OC)ncc1Cl.
What is the InChIKey of 1-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide?
The InChIKey is SCNUGLCBAKORRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O4S/c1-3-14-38(35,36)23-7-5-4-6-21(23)30-25-19(27)16-29-26(32-25)31-20-9-8-18(15-22(20)37-2)33-12-10-17(11-13-33)24(28)34/h4-9,15-17H,3,10-14H2,1-2H3,(H2,28,34)(H2,29,30,31,32).
What are the key properties of 1-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide?
1-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide has a molecular weight of 559.09 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide is sourced from PubChem (CID 45482612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).