1-[4-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone

C23H30N6O2 — CID 95837942

IUPAC1-[4-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCC[C@H](c3ccnc(Nc4ccc(C)cn4)n3)C2)CC1
InChIInChI=1S/C23H30N6O2/c1-16-5-6-21(25-14-16)27-23-24-10-7-20(26-23)19-4-3-11-29(15-19)22(31)18-8-12-28(13-9-18)17(2)30/h5-7,10,14,18-19H,3-4,8-9,11-13,15H2,1-2H3,(H,24,25,26,27)/t19-/m0/s1
InChIKeyLLFMRWMEZPZSHQ-IBGZPJMESA-N
MW422.53 g/mol
LogP2.89
Rot. Bonds4

About 1-[4-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 95837942) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[4-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID95837942
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name1-[4-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCC[C@H](c3ccnc(Nc4ccc(C)cn4)n3)C2)CC1
InChIInChI=1S/C23H30N6O2/c1-16-5-6-21(25-14-16)27-23-24-10-7-20(26-23)19-4-3-11-29(15-19)22(31)18-8-12-28(13-9-18)17(2)30/h5-7,10,14,18-19H,3-4,8-9,11-13,15H2,1-2H3,(H,24,25,26,27)/t19-/m0/s1
InChIKeyLLFMRWMEZPZSHQ-IBGZPJMESA-N
XLogP2.89
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 110267424
cyclohexyl-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 155902293
1-[3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 118740404
cyclopentyl-[3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 118740278
4-(N-methylanilino)-1-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 95838022
[(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
N-(5-methyl-2-pyridinyl)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-2-amine
CID 95837498
cyclobutyl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 110253739
cyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53140033
1-[(3R)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 124999663
1-[(3S)-3-[6-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone
CID 95835868

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (CID 95837942) is 1-[4-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CCC[C@H](c3ccnc(Nc4ccc(C)cn4)n3)C2)CC1.
What is the InChIKey of 1-[4-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is LLFMRWMEZPZSHQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N6O2/c1-16-5-6-21(25-14-16)27-23-24-10-7-20(26-23)19-4-3-11-29(15-19)22(31)18-8-12-28(13-9-18)17(2)30/h5-7,10,14,18-19H,3-4,8-9,11-13,15H2,1-2H3,(H,24,25,26,27)/t19-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
1-[4-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 422.53 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95837942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).