(6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone

C22H22ClN5O — CID 95094419

IUPAC(6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1cccc(Nc2nccc([C@@H]3CCCN(C(=O)c4ccc(Cl)nc4)C3)n2)c1
InChIInChI=1S/C22H22ClN5O/c1-15-4-2-6-18(12-15)26-22-24-10-9-19(27-22)17-5-3-11-28(14-17)21(29)16-7-8-20(23)25-13-16/h2,4,6-10,12-13,17H,3,5,11,14H2,1H3,(H,24,26,27)/t17-/m1/s1
InChIKeyRWVKZFICHXHICI-QGZVFWFLSA-N
MW407.91 g/mol
LogP4.60
Rot. Bonds4

About (6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone

(6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 95094419) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID95094419
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name(6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1cccc(Nc2nccc([C@@H]3CCCN(C(=O)c4ccc(Cl)nc4)C3)n2)c1
InChIInChI=1S/C22H22ClN5O/c1-15-4-2-6-18(12-15)26-22-24-10-9-19(27-22)17-5-3-11-28(14-17)21(29)16-7-8-20(23)25-13-16/h2,4,6-10,12-13,17H,3,5,11,14H2,1H3,(H,24,26,27)/t17-/m1/s1
InChIKeyRWVKZFICHXHICI-QGZVFWFLSA-N
XLogP4.60
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 95094417
[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 132767695
(2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95094595
4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
CID 95094460
[(3S)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 95094588
(4-chlorophenyl)-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110267189
(4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110267193
(2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53139994
[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 95837440
[2-(3-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249984
[(3R)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95094465
[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 53139999

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone (CID 95094419) is (6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone is Cc1cccc(Nc2nccc([C@@H]3CCCN(C(=O)c4ccc(Cl)nc4)C3)n2)c1.
What is the InChIKey of (6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is RWVKZFICHXHICI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-15-4-2-6-18(12-15)26-22-24-10-9-19(27-22)17-5-3-11-28(14-17)21(29)16-7-8-20(23)25-13-16/h2,4,6-10,12-13,17H,3,5,11,14H2,1H3,(H,24,26,27)/t17-/m1/s1.
What are the key properties of (6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone?
(6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 407.91 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95094419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).