4-[[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzamide

C26H31ClN6O2 — CID 155528694

IUPAC4-[[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccc(C(N)=O)cc3)n2)c(OC(C)C)cc1C1CCNCC1
InChIInChI=1S/C26H31ClN6O2/c1-15(2)35-23-13-20(17-8-10-29-11-9-17)16(3)12-22(23)32-26-30-14-21(27)25(33-26)31-19-6-4-18(5-7-19)24(28)34/h4-7,12-15,17,29H,8-11H2,1-3H3,(H2,28,34)(H2,30,31,32,33)
InChIKeyUBMYJMBLMPTPHJ-UHFFFAOYSA-N
MW495.03 g/mol
LogP5.28
Rot. Bonds8

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

4-[[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzamide (PubChem CID 155528694) has the molecular formula C26H31ClN6O2 and a molecular weight of 495.03 g/mol. Its IUPAC name is 4-[[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzamide
PubChem CID155528694
Molecular FormulaC26H31ClN6O2
Molecular Weight495.03 g/mol
Exact Mass494.22
IUPAC Name4-[[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccc(C(N)=O)cc3)n2)c(OC(C)C)cc1C1CCNCC1
InChIInChI=1S/C26H31ClN6O2/c1-15(2)35-23-13-20(17-8-10-29-11-9-17)16(3)12-22(23)32-26-30-14-21(27)25(33-26)31-19-6-4-18(5-7-19)24(28)34/h4-7,12-15,17,29H,8-11H2,1-3H3,(H2,28,34)(H2,30,31,32,33)
InChIKeyUBMYJMBLMPTPHJ-UHFFFAOYSA-N
XLogP5.28
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.03
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 4-[[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzamide (CID 155528694) is 4-[[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 4-[[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 4-[[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzamide is Cc1cc(Nc2ncc(Cl)c(Nc3ccc(C(N)=O)cc3)n2)c(OC(C)C)cc1C1CCNCC1.
What is the InChIKey of 4-[[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzamide?
The InChIKey is UBMYJMBLMPTPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O2/c1-15(2)35-23-13-20(17-8-10-29-11-9-17)16(3)12-22(23)32-26-30-14-21(27)25(33-26)31-19-6-4-18(5-7-19)24(28)34/h4-7,12-15,17,29H,8-11H2,1-3H3,(H2,28,34)(H2,30,31,32,33).
What are the key properties of 4-[[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzamide?
4-[[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzamide has a molecular weight of 495.03 g/mol, XLogP of 5.28, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 155528694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).