3-chloro-1-[3-[6-methyl-4-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one

C20H25ClN4O — CID 175661425

IUPAC3-chloro-1-[3-[6-methyl-4-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one
SMILESCc1cccc(Nc2cc(C)nc(C3CCCN(C(=O)CCCl)C3)c2)n1
InChIInChI=1S/C20H25ClN4O/c1-14-5-3-7-19(23-14)24-17-11-15(2)22-18(12-17)16-6-4-10-25(13-16)20(26)8-9-21/h3,5,7,11-12,16H,4,6,8-10,13H2,1-2H3,(H,22,23,24)
InChIKeyAWBSGRXEYUDUGS-UHFFFAOYSA-N
MW372.90 g/mol
LogP4.17
Rot. Bonds5

About 3-chloro-1-[3-[6-methyl-4-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one

3-chloro-1-[3-[6-methyl-4-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one (PubChem CID 175661425) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is 3-chloro-1-[3-[6-methyl-4-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[3-[6-methyl-4-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one
PubChem CID175661425
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name3-chloro-1-[3-[6-methyl-4-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one
SMILESCc1cccc(Nc2cc(C)nc(C3CCCN(C(=O)CCCl)C3)c2)n1
InChIInChI=1S/C20H25ClN4O/c1-14-5-3-7-19(23-14)24-17-11-15(2)22-18(12-17)16-6-4-10-25(13-16)20(26)8-9-21/h3,5,7,11-12,16H,4,6,8-10,13H2,1-2H3,(H,22,23,24)
InChIKeyAWBSGRXEYUDUGS-UHFFFAOYSA-N
XLogP4.17
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3S)-3-[6-methyl-4-(pyridin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 95834999
1-[3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110264963
2-(dimethylamino)-1-[3-[4-(3-methoxyanilino)-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone
CID 110088939
2-(methylamino)-1-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]ethanone
CID 73439357
2-(dimethylamino)-1-[3-[6-[(6-methyl-2-pyridinyl)amino]pyrazin-2-yl]piperidin-1-yl]ethanone
CID 110252918
3-(3-chlorophenyl)-1-[3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 127251338
1-[(3R)-3-[5-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 95813784
2-methyl-N-(6-methyl-2-pyridinyl)-6-piperidin-4-ylpyridin-4-amine
CID 66509700
1-[4-[(3S)-3-[4-(4-fluoroanilino)-6-methyl-2-pyridinyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 95812324
3-cyclopentyl-1-[(3R)-3-[6-methyl-4-(pyrimidin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 124952390
3-(2-ethylimidazol-1-yl)-1-[(3R)-3-[6-methyl-4-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 95834893
2-methyl-1-[3-[5-[(6-methyl-2-pyridinyl)amino]pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 110256273

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[3-[6-methyl-4-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[3-[6-methyl-4-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one (CID 175661425) is 3-chloro-1-[3-[6-methyl-4-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[3-[6-methyl-4-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[3-[6-methyl-4-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one is Cc1cccc(Nc2cc(C)nc(C3CCCN(C(=O)CCCl)C3)c2)n1.
What is the InChIKey of 3-chloro-1-[3-[6-methyl-4-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one?
The InChIKey is AWBSGRXEYUDUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-14-5-3-7-19(23-14)24-17-11-15(2)22-18(12-17)16-6-4-10-25(13-16)20(26)8-9-21/h3,5,7,11-12,16H,4,6,8-10,13H2,1-2H3,(H,22,23,24).
What are the key properties of 3-chloro-1-[3-[6-methyl-4-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one?
3-chloro-1-[3-[6-methyl-4-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one has a molecular weight of 372.90 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[3-[6-methyl-4-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 175661425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).