3-[4-[[4-(2-chloro-4-cyano-6-methylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide

C24H24ClN7O — CID 52940923

IUPAC3-[4-[[4-(2-chloro-4-cyano-6-methylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
SMILESCc1cc(C#N)cc(Cl)c1Nc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1
InChIInChI=1S/C24H24ClN7O/c1-15-11-16(14-26)12-20(25)22(15)30-21-5-8-28-24(31-21)29-18-6-9-32(10-7-18)19-4-2-3-17(13-19)23(27)33/h2-5,8,11-13,18H,6-7,9-10H2,1H3,(H2,27,33)(H2,28,29,30,31)
InChIKeyMYZWNPZPNUEKQC-UHFFFAOYSA-N
MW461.96 g/mol
LogP4.23
Rot. Bonds6

About 3-[4-[[4-(2-chloro-4-cyano-6-methylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide

3-[4-[[4-(2-chloro-4-cyano-6-methylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide (PubChem CID 52940923) has the molecular formula C24H24ClN7O and a molecular weight of 461.96 g/mol. Its IUPAC name is 3-[4-[[4-(2-chloro-4-cyano-6-methylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide.

Molecular Properties

Compound Name3-[4-[[4-(2-chloro-4-cyano-6-methylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
PubChem CID52940923
Molecular FormulaC24H24ClN7O
Molecular Weight461.96 g/mol
Exact Mass461.17
IUPAC Name3-[4-[[4-(2-chloro-4-cyano-6-methylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
SMILESCc1cc(C#N)cc(Cl)c1Nc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1
InChIInChI=1S/C24H24ClN7O/c1-15-11-16(14-26)12-20(25)22(15)30-21-5-8-28-24(31-21)29-18-6-9-32(10-7-18)19-4-2-3-17(13-19)23(27)33/h2-5,8,11-13,18H,6-7,9-10H2,1H3,(H2,27,33)(H2,28,29,30,31)
InChIKeyMYZWNPZPNUEKQC-UHFFFAOYSA-N
XLogP4.23
TPSA119.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.96
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(2-chloro-4-cyano-6-methylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The IUPAC name of 3-[4-[[4-(2-chloro-4-cyano-6-methylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide (CID 52940923) is 3-[4-[[4-(2-chloro-4-cyano-6-methylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide.
What is the SMILES notation for 3-[4-[[4-(2-chloro-4-cyano-6-methylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The canonical SMILES for 3-[4-[[4-(2-chloro-4-cyano-6-methylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide is Cc1cc(C#N)cc(Cl)c1Nc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1.
What is the InChIKey of 3-[4-[[4-(2-chloro-4-cyano-6-methylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The InChIKey is MYZWNPZPNUEKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O/c1-15-11-16(14-26)12-20(25)22(15)30-21-5-8-28-24(31-21)29-18-6-9-32(10-7-18)19-4-2-3-17(13-19)23(27)33/h2-5,8,11-13,18H,6-7,9-10H2,1H3,(H2,27,33)(H2,28,29,30,31).
What are the key properties of 3-[4-[[4-(2-chloro-4-cyano-6-methylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
3-[4-[[4-(2-chloro-4-cyano-6-methylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide has a molecular weight of 461.96 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(2-chloro-4-cyano-6-methylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide is sourced from PubChem (CID 52940923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).