2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone

C22H27N7O2 — CID 46962196

IUPAC2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCc1nonc1CC(=O)N1CCC(c2nc(NC(C)C)ncc2-c2ccncc2)CC1
InChIInChI=1S/C22H27N7O2/c1-14(2)25-22-24-13-18(16-4-8-23-9-5-16)21(26-22)17-6-10-29(11-7-17)20(30)12-19-15(3)27-31-28-19/h4-5,8-9,13-14,17H,6-7,10-12H2,1-3H3,(H,24,25,26)
InChIKeyWFCYUCBXYDNOMC-UHFFFAOYSA-N
MW421.51 g/mol
LogP3.00
Rot. Bonds6

About 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone

2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 46962196) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID46962196
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCc1nonc1CC(=O)N1CCC(c2nc(NC(C)C)ncc2-c2ccncc2)CC1
InChIInChI=1S/C22H27N7O2/c1-14(2)25-22-24-13-18(16-4-8-23-9-5-16)21(26-22)17-6-10-29(11-7-17)20(30)12-19-15(3)27-31-28-19/h4-5,8-9,13-14,17H,6-7,10-12H2,1-3H3,(H,24,25,26)
InChIKeyWFCYUCBXYDNOMC-UHFFFAOYSA-N
XLogP3.00
TPSA109.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone (CID 46962196) is 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone is Cc1nonc1CC(=O)N1CCC(c2nc(NC(C)C)ncc2-c2ccncc2)CC1.
What is the InChIKey of 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is WFCYUCBXYDNOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-14(2)25-22-24-13-18(16-4-8-23-9-5-16)21(26-22)17-6-10-29(11-7-17)20(30)12-19-15(3)27-31-28-19/h4-5,8-9,13-14,17H,6-7,10-12H2,1-3H3,(H,24,25,26).
What are the key properties of 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone?
2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 421.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 46962196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).