2-(2-chloroanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone

C23H25ClN6O — CID 110111165

IUPAC2-(2-chloroanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCc1cc(Nc2ccccn2)nc(C2CCN(C(=O)CNc3ccccc3Cl)CC2)n1
InChIInChI=1S/C23H25ClN6O/c1-16-14-21(28-20-8-4-5-11-25-20)29-23(27-16)17-9-12-30(13-10-17)22(31)15-26-19-7-3-2-6-18(19)24/h2-8,11,14,17,26H,9-10,12-13,15H2,1H3,(H,25,27,28,29)
InChIKeyCPOYWOXLCCVWRR-UHFFFAOYSA-N
MW436.95 g/mol
LogP4.40
Rot. Bonds6

About 2-(2-chloroanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone

2-(2-chloroanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 110111165) has the molecular formula C23H25ClN6O and a molecular weight of 436.95 g/mol. Its IUPAC name is 2-(2-chloroanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloroanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone
PubChem CID110111165
Molecular FormulaC23H25ClN6O
Molecular Weight436.95 g/mol
Exact Mass436.18
IUPAC Name2-(2-chloroanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCc1cc(Nc2ccccn2)nc(C2CCN(C(=O)CNc3ccccc3Cl)CC2)n1
InChIInChI=1S/C23H25ClN6O/c1-16-14-21(28-20-8-4-5-11-25-20)29-23(27-16)17-9-12-30(13-10-17)22(31)15-26-19-7-3-2-6-18(19)24/h2-8,11,14,17,26H,9-10,12-13,15H2,1H3,(H,25,27,28,29)
InChIKeyCPOYWOXLCCVWRR-UHFFFAOYSA-N
XLogP4.40
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chloro-2-methylanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110111163
2-(2,6-dimethylanilino)-1-[4-[6-(pyridin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone
CID 110109850
cyclopentyl-[(3R)-3-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 95820279
2-methoxy-1-[(3R)-3-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 95820261
(3S)-N,N-dimethyl-3-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]pyrrolidine-1-sulfonamide
CID 95842363
1-[2-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 132948528
6-methyl-2-(1-methylsulfonylpiperidin-2-yl)-N-pyridin-2-ylpyrimidin-4-amine
CID 110269570
2-(2-chloroanilino)-1-(3-methylpiperidin-1-yl)ethanone
CID 78782428
2-(2-chloroanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 703693
1-(4-methylpiperidin-1-yl)-2-[4-[6-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 110094098
2-cyclopentyl-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349902
2-(3-methoxyphenyl)-1-[4-[6-methyl-4-(pyridin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone
CID 110093130

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloroanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 110111165) is 2-(2-chloroanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloroanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloroanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone is Cc1cc(Nc2ccccn2)nc(C2CCN(C(=O)CNc3ccccc3Cl)CC2)n1.
What is the InChIKey of 2-(2-chloroanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is CPOYWOXLCCVWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O/c1-16-14-21(28-20-8-4-5-11-25-20)29-23(27-16)17-9-12-30(13-10-17)22(31)15-26-19-7-3-2-6-18(19)24/h2-8,11,14,17,26H,9-10,12-13,15H2,1H3,(H,25,27,28,29).
What are the key properties of 2-(2-chloroanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone?
2-(2-chloroanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 436.95 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 110111165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).