1-[(2S,5R)-2-methyl-5-[4-pyridin-3-yl-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone

C22H24N6O — CID 166914979

IUPAC1-[(2S,5R)-2-methyl-5-[4-pyridin-3-yl-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](c2nc(Nc3ccncc3)cc(-c3cccnc3)n2)CC[C@@H]1C
InChIInChI=1S/C22H24N6O/c1-15-5-6-18(14-28(15)16(2)29)22-26-20(17-4-3-9-24-13-17)12-21(27-22)25-19-7-10-23-11-8-19/h3-4,7-13,15,18H,5-6,14H2,1-2H3,(H,23,25,26,27)/t15-,18+/m0/s1
InChIKeyVQPBYGONZGIMNZ-MAUKXSAKSA-N
MW388.48 g/mol
LogP3.79
Rot. Bonds4

About 1-[(2S,5R)-2-methyl-5-[4-pyridin-3-yl-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone

1-[(2S,5R)-2-methyl-5-[4-pyridin-3-yl-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 166914979) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 1-[(2S,5R)-2-methyl-5-[4-pyridin-3-yl-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,5R)-2-methyl-5-[4-pyridin-3-yl-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone
PubChem CID166914979
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name1-[(2S,5R)-2-methyl-5-[4-pyridin-3-yl-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](c2nc(Nc3ccncc3)cc(-c3cccnc3)n2)CC[C@@H]1C
InChIInChI=1S/C22H24N6O/c1-15-5-6-18(14-28(15)16(2)29)22-26-20(17-4-3-9-24-13-17)12-21(27-22)25-19-7-10-23-11-8-19/h3-4,7-13,15,18H,5-6,14H2,1-2H3,(H,23,25,26,27)/t15-,18+/m0/s1
InChIKeyVQPBYGONZGIMNZ-MAUKXSAKSA-N
XLogP3.79
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-2-methyl-5-[4-pyridin-3-yl-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,5R)-2-methyl-5-[4-pyridin-3-yl-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 166914979) is 1-[(2S,5R)-2-methyl-5-[4-pyridin-3-yl-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,5R)-2-methyl-5-[4-pyridin-3-yl-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,5R)-2-methyl-5-[4-pyridin-3-yl-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone is CC(=O)N1C[C@H](c2nc(Nc3ccncc3)cc(-c3cccnc3)n2)CC[C@@H]1C.
What is the InChIKey of 1-[(2S,5R)-2-methyl-5-[4-pyridin-3-yl-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is VQPBYGONZGIMNZ-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H24N6O/c1-15-5-6-18(14-28(15)16(2)29)22-26-20(17-4-3-9-24-13-17)12-21(27-22)25-19-7-10-23-11-8-19/h3-4,7-13,15,18H,5-6,14H2,1-2H3,(H,23,25,26,27)/t15-,18+/m0/s1.
What are the key properties of 1-[(2S,5R)-2-methyl-5-[4-pyridin-3-yl-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone?
1-[(2S,5R)-2-methyl-5-[4-pyridin-3-yl-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 388.48 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-2-methyl-5-[4-pyridin-3-yl-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 166914979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).