3-[4-(3,5-dimethylpiperidin-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide

C21H29N7O2 — CID 53011085

IUPAC3-[4-(3,5-dimethylpiperidin-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
SMILESCc1noc2nc(CCC(=O)NCCc3cnc[nH]3)nc(N3CC(C)CC(C)C3)c12
InChIInChI=1S/C21H29N7O2/c1-13-8-14(2)11-28(10-13)20-19-15(3)27-30-21(19)26-17(25-20)4-5-18(29)23-7-6-16-9-22-12-24-16/h9,12-14H,4-8,10-11H2,1-3H3,(H,22,24)(H,23,29)
InChIKeyPLXFNCRLOWIPSS-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.42
Rot. Bonds7

About 3-[4-(3,5-dimethylpiperidin-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide

3-[4-(3,5-dimethylpiperidin-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide (PubChem CID 53011085) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-[4-(3,5-dimethylpiperidin-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[4-(3,5-dimethylpiperidin-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
PubChem CID53011085
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name3-[4-(3,5-dimethylpiperidin-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
SMILESCc1noc2nc(CCC(=O)NCCc3cnc[nH]3)nc(N3CC(C)CC(C)C3)c12
InChIInChI=1S/C21H29N7O2/c1-13-8-14(2)11-28(10-13)20-19-15(3)27-30-21(19)26-17(25-20)4-5-18(29)23-7-6-16-9-22-12-24-16/h9,12-14H,4-8,10-11H2,1-3H3,(H,22,24)(H,23,29)
InChIKeyPLXFNCRLOWIPSS-UHFFFAOYSA-N
XLogP2.42
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethylpiperidin-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The IUPAC name of 3-[4-(3,5-dimethylpiperidin-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide (CID 53011085) is 3-[4-(3,5-dimethylpiperidin-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3-[4-(3,5-dimethylpiperidin-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3-[4-(3,5-dimethylpiperidin-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide is Cc1noc2nc(CCC(=O)NCCc3cnc[nH]3)nc(N3CC(C)CC(C)C3)c12.
What is the InChIKey of 3-[4-(3,5-dimethylpiperidin-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The InChIKey is PLXFNCRLOWIPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-13-8-14(2)11-28(10-13)20-19-15(3)27-30-21(19)26-17(25-20)4-5-18(29)23-7-6-16-9-22-12-24-16/h9,12-14H,4-8,10-11H2,1-3H3,(H,22,24)(H,23,29).
What are the key properties of 3-[4-(3,5-dimethylpiperidin-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
3-[4-(3,5-dimethylpiperidin-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide has a molecular weight of 411.51 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethylpiperidin-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 53011085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).