(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide

C22H30N6O — CID 95552488

IUPAC(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1ccncn1)[C@H]1CCCN(C2CCN(Cc3ccncc3)CC2)C1
InChIInChI=1S/C22H30N6O/c29-22(25-14-20-5-10-24-17-26-20)19-2-1-11-28(16-19)21-6-12-27(13-7-21)15-18-3-8-23-9-4-18/h3-5,8-10,17,19,21H,1-2,6-7,11-16H2,(H,25,29)/t19-/m0/s1
InChIKeyJNVFWNLYTRZVQF-IBGZPJMESA-N
MW394.52 g/mol
LogP1.86
Rot. Bonds6

About (3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide

(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide (PubChem CID 95552488) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is (3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
PubChem CID95552488
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1ccncn1)[C@H]1CCCN(C2CCN(Cc3ccncc3)CC2)C1
InChIInChI=1S/C22H30N6O/c29-22(25-14-20-5-10-24-17-26-20)19-2-1-11-28(16-19)21-6-12-27(13-7-21)15-18-3-8-23-9-4-18/h3-5,8-10,17,19,21H,1-2,6-7,11-16H2,(H,25,29)/t19-/m0/s1
InChIKeyJNVFWNLYTRZVQF-IBGZPJMESA-N
XLogP1.86
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
CID 95559160
(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
CID 95555545
(3S)-N-benzyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 25288590
1-(1-benzylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 45169933
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56873468
(3S)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 96577078
(3R)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95553413
N-cyclopropyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 45172510
N-butyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 45204948
(3R)-1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 96580415
(3R)-N-(2-pyridin-2-ylethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 96582429
(3R)-N-(3-methoxypropyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95486412

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide (CID 95552488) is (3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide is O=C(NCc1ccncn1)[C@H]1CCCN(C2CCN(Cc3ccncc3)CC2)C1.
What is the InChIKey of (3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide?
The InChIKey is JNVFWNLYTRZVQF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N6O/c29-22(25-14-20-5-10-24-17-26-20)19-2-1-11-28(16-19)21-6-12-27(13-7-21)15-18-3-8-23-9-4-18/h3-5,8-10,17,19,21H,1-2,6-7,11-16H2,(H,25,29)/t19-/m0/s1.
What are the key properties of (3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide?
(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 95552488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).