(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide

C25H33N7O — CID 90654586

IUPAC(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCC[C@@H](C(=O)NCCc3ccc(C#N)cc3)C2)n1
InChIInChI=1S/C25H33N7O/c1-19-28-23(31-14-12-30(2)13-15-31)16-24(29-19)32-11-3-4-22(18-32)25(33)27-10-9-20-5-7-21(17-26)8-6-20/h5-8,16,22H,3-4,9-15,18H2,1-2H3,(H,27,33)/t22-/m1/s1
InChIKeyLDKJFGZHRKASEF-JOCHJYFZSA-N
MW447.59 g/mol
LogP1.98
Rot. Bonds6

About (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide

(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 90654586) has the molecular formula C25H33N7O and a molecular weight of 447.59 g/mol. Its IUPAC name is (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID90654586
Molecular FormulaC25H33N7O
Molecular Weight447.59 g/mol
Exact Mass447.27
IUPAC Name(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCC[C@@H](C(=O)NCCc3ccc(C#N)cc3)C2)n1
InChIInChI=1S/C25H33N7O/c1-19-28-23(31-14-12-30(2)13-15-31)16-24(29-19)32-11-3-4-22(18-32)25(33)27-10-9-20-5-7-21(17-26)8-6-20/h5-8,16,22H,3-4,9-15,18H2,1-2H3,(H,27,33)/t22-/m1/s1
InChIKeyLDKJFGZHRKASEF-JOCHJYFZSA-N
XLogP1.98
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 90654586) is (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is Cc1nc(N2CCN(C)CC2)cc(N2CCC[C@@H](C(=O)NCCc3ccc(C#N)cc3)C2)n1.
What is the InChIKey of (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is LDKJFGZHRKASEF-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H33N7O/c1-19-28-23(31-14-12-30(2)13-15-31)16-24(29-19)32-11-3-4-22(18-32)25(33)27-10-9-20-5-7-21(17-26)8-6-20/h5-8,16,22H,3-4,9-15,18H2,1-2H3,(H,27,33)/t22-/m1/s1.
What are the key properties of (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 447.59 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90654586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).