(3R)-1-[4-[(pyrimidin-2-ylamino)methyl]phenyl]piperidine-3-carboxamide

C17H21N5O — CID 94173719

IUPAC(3R)-1-[4-[(pyrimidin-2-ylamino)methyl]phenyl]piperidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCCN(c2ccc(CNc3ncccn3)cc2)C1
InChIInChI=1S/C17H21N5O/c18-16(23)14-3-1-10-22(12-14)15-6-4-13(5-7-15)11-21-17-19-8-2-9-20-17/h2,4-9,14H,1,3,10-12H2,(H2,18,23)(H,19,20,21)/t14-/m1/s1
InChIKeyZCAIBHOXIIYFTM-CQSZACIVSA-N
MW311.39 g/mol
LogP1.79
Rot. Bonds5

About (3R)-1-[4-[(pyrimidin-2-ylamino)methyl]phenyl]piperidine-3-carboxamide

(3R)-1-[4-[(pyrimidin-2-ylamino)methyl]phenyl]piperidine-3-carboxamide (PubChem CID 94173719) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is (3R)-1-[4-[(pyrimidin-2-ylamino)methyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[4-[(pyrimidin-2-ylamino)methyl]phenyl]piperidine-3-carboxamide
PubChem CID94173719
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name(3R)-1-[4-[(pyrimidin-2-ylamino)methyl]phenyl]piperidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCCN(c2ccc(CNc3ncccn3)cc2)C1
InChIInChI=1S/C17H21N5O/c18-16(23)14-3-1-10-22(12-14)15-6-4-13(5-7-15)11-21-17-19-8-2-9-20-17/h2,4-9,14H,1,3,10-12H2,(H2,18,23)(H,19,20,21)/t14-/m1/s1
InChIKeyZCAIBHOXIIYFTM-CQSZACIVSA-N
XLogP1.79
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (3R)-1-[4-[(pyrimidin-2-ylamino)methyl]phenyl]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

Related Compounds

1-[4-(aminomethyl)phenyl]piperidine-3-carboxamide
CID 43188147
(3R)-1-[4-(methanesulfonamidomethyl)phenyl]piperidine-3-carboxamide
CID 94640128
N-[[4-(3-carbamoylpiperidin-1-yl)phenyl]methyl]-1H-indazole-3-carboxamide
CID 170858740
(3S)-1-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]piperidine-3-carboxamide
CID 94531394
1-[4-[(furan-2-carbonylamino)methyl]phenyl]piperidine-3-carboxamide
CID 56797802
1-[4-[[(4-chlorobenzoyl)amino]methyl]phenyl]piperidine-3-carboxamide
CID 47064463
(3S)-1-[4-[[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]methyl]phenyl]piperidine-3-carboxamide
CID 94526893
(3R)-1-[4-[[(5-methylfuran-2-carbonyl)amino]methyl]phenyl]piperidine-3-carboxamide
CID 94632476
1-[4-[[(3-methoxyphenyl)methylamino]methyl]phenyl]piperidine-3-carboxamide
CID 51120625
1-[4-[[(4-fluorophenyl)carbamoylamino]methyl]phenyl]piperidine-3-carboxamide
CID 47062453
(3S)-1-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]phenyl]piperidine-3-carboxamide
CID 97220549
1-[5-[(tert-butylamino)methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 80632237

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[(pyrimidin-2-ylamino)methyl]phenyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[4-[(pyrimidin-2-ylamino)methyl]phenyl]piperidine-3-carboxamide (CID 94173719) is (3R)-1-[4-[(pyrimidin-2-ylamino)methyl]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[4-[(pyrimidin-2-ylamino)methyl]phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[4-[(pyrimidin-2-ylamino)methyl]phenyl]piperidine-3-carboxamide is NC(=O)[C@@H]1CCCN(c2ccc(CNc3ncccn3)cc2)C1.
What is the InChIKey of (3R)-1-[4-[(pyrimidin-2-ylamino)methyl]phenyl]piperidine-3-carboxamide?
The InChIKey is ZCAIBHOXIIYFTM-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N5O/c18-16(23)14-3-1-10-22(12-14)15-6-4-13(5-7-15)11-21-17-19-8-2-9-20-17/h2,4-9,14H,1,3,10-12H2,(H2,18,23)(H,19,20,21)/t14-/m1/s1.
What are the key properties of (3R)-1-[4-[(pyrimidin-2-ylamino)methyl]phenyl]piperidine-3-carboxamide?
(3R)-1-[4-[(pyrimidin-2-ylamino)methyl]phenyl]piperidine-3-carboxamide has a molecular weight of 311.39 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[(pyrimidin-2-ylamino)methyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 94173719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).