2-(3-chloro-2-methylanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone

C24H27ClN6O — CID 110111163

IUPAC2-(3-chloro-2-methylanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCc1cc(Nc2ccccn2)nc(C2CCN(C(=O)CNc3cccc(Cl)c3C)CC2)n1
InChIInChI=1S/C24H27ClN6O/c1-16-14-22(29-21-8-3-4-11-26-21)30-24(28-16)18-9-12-31(13-10-18)23(32)15-27-20-7-5-6-19(25)17(20)2/h3-8,11,14,18,27H,9-10,12-13,15H2,1-2H3,(H,26,28,29,30)
InChIKeyCBUBSSJMUIRDAR-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.70
Rot. Bonds6

About 2-(3-chloro-2-methylanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone

2-(3-chloro-2-methylanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 110111163) has the molecular formula C24H27ClN6O and a molecular weight of 450.97 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone
PubChem CID110111163
Molecular FormulaC24H27ClN6O
Molecular Weight450.97 g/mol
Exact Mass450.19
IUPAC Name2-(3-chloro-2-methylanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCc1cc(Nc2ccccn2)nc(C2CCN(C(=O)CNc3cccc(Cl)c3C)CC2)n1
InChIInChI=1S/C24H27ClN6O/c1-16-14-22(29-21-8-3-4-11-26-21)30-24(28-16)18-9-12-31(13-10-18)23(32)15-27-20-7-5-6-19(25)17(20)2/h3-8,11,14,18,27H,9-10,12-13,15H2,1-2H3,(H,26,28,29,30)
InChIKeyCBUBSSJMUIRDAR-UHFFFAOYSA-N
XLogP4.70
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-chloro-2-methylanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 110111163) is 2-(3-chloro-2-methylanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone is Cc1cc(Nc2ccccn2)nc(C2CCN(C(=O)CNc3cccc(Cl)c3C)CC2)n1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is CBUBSSJMUIRDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O/c1-16-14-22(29-21-8-3-4-11-26-21)30-24(28-16)18-9-12-31(13-10-18)23(32)15-27-20-7-5-6-19(25)17(20)2/h3-8,11,14,18,27H,9-10,12-13,15H2,1-2H3,(H,26,28,29,30).
What are the key properties of 2-(3-chloro-2-methylanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone?
2-(3-chloro-2-methylanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 450.97 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 110111163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).