(3S)-1-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]phenyl]piperidine-3-carboxamide

C17H20ClN5O — CID 97220549

IUPAC(3S)-1-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]phenyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(c2ccccc2CNc2ncc(Cl)cn2)C1
InChIInChI=1S/C17H20ClN5O/c18-14-9-21-17(22-10-14)20-8-12-4-1-2-6-15(12)23-7-3-5-13(11-23)16(19)24/h1-2,4,6,9-10,13H,3,5,7-8,11H2,(H2,19,24)(H,20,21,22)/t13-/m0/s1
InChIKeyVWFPVGGPDYVCCG-ZDUSSCGKSA-N
MW345.83 g/mol
LogP2.44
Rot. Bonds5

About (3S)-1-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]phenyl]piperidine-3-carboxamide

(3S)-1-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]phenyl]piperidine-3-carboxamide (PubChem CID 97220549) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is (3S)-1-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]phenyl]piperidine-3-carboxamide
PubChem CID97220549
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name(3S)-1-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]phenyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(c2ccccc2CNc2ncc(Cl)cn2)C1
InChIInChI=1S/C17H20ClN5O/c18-14-9-21-17(22-10-14)20-8-12-4-1-2-6-15(12)23-7-3-5-13(11-23)16(19)24/h1-2,4,6,9-10,13H,3,5,7-8,11H2,(H2,19,24)(H,20,21,22)/t13-/m0/s1
InChIKeyVWFPVGGPDYVCCG-ZDUSSCGKSA-N
XLogP2.44
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(cyclopropylamino)methyl]phenyl]piperidine-3-carboxamide
CID 43280219
1-[2-[[(5-methyl-2-pyridinyl)methylamino]methyl]phenyl]piperidine-3-carboxamide
CID 86779320
1-[2-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]piperidine-3-carboxamide
CID 167812213
1-[2-[(prop-2-enoylamino)methyl]phenyl]piperidine-3-carboxamide
CID 146106982
1-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]phenyl]piperidine-3-carboxamide
CID 75371651
(3R)-1-[4-[(pyrimidin-2-ylamino)methyl]phenyl]piperidine-3-carboxamide
CID 94173719
1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidine-3-carboxamide
CID 114847185
1-[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]piperidine-3-carboxamide
CID 47069872
1-(2,6-diethylphenyl)piperidine-3-carboxamide
CID 117008267
(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 6962119
1-[2-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]phenyl]piperidine-3-carboxamide
CID 166190432
1-(5-fluoro-2-hydrazinylpyrimidin-4-yl)piperidine-3-carboxamide
CID 80918438

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]phenyl]piperidine-3-carboxamide (CID 97220549) is (3S)-1-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]phenyl]piperidine-3-carboxamide is NC(=O)[C@H]1CCCN(c2ccccc2CNc2ncc(Cl)cn2)C1.
What is the InChIKey of (3S)-1-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]phenyl]piperidine-3-carboxamide?
The InChIKey is VWFPVGGPDYVCCG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20ClN5O/c18-14-9-21-17(22-10-14)20-8-12-4-1-2-6-15(12)23-7-3-5-13(11-23)16(19)24/h1-2,4,6,9-10,13H,3,5,7-8,11H2,(H2,19,24)(H,20,21,22)/t13-/m0/s1.
What are the key properties of (3S)-1-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]phenyl]piperidine-3-carboxamide?
(3S)-1-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]phenyl]piperidine-3-carboxamide has a molecular weight of 345.83 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 97220549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).