3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide

C21H32N6O3 — CID 53116019

IUPAC3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESCc1noc2nc(CCC(=O)NCCN3CCOCC3)nc(N3CCCCCC3)c12
InChIInChI=1S/C21H32N6O3/c1-16-19-20(27-9-4-2-3-5-10-27)23-17(24-21(19)30-25-16)6-7-18(28)22-8-11-26-12-14-29-15-13-26/h2-15H2,1H3,(H,22,28)
InChIKeyRFZIQSBPPXONOH-UHFFFAOYSA-N
MW416.53 g/mol
LogP1.69
Rot. Bonds7

About 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide

3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 53116019) has the molecular formula C21H32N6O3 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID53116019
Molecular FormulaC21H32N6O3
Molecular Weight416.53 g/mol
Exact Mass416.25
IUPAC Name3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESCc1noc2nc(CCC(=O)NCCN3CCOCC3)nc(N3CCCCCC3)c12
InChIInChI=1S/C21H32N6O3/c1-16-19-20(27-9-4-2-3-5-10-27)23-17(24-21(19)30-25-16)6-7-18(28)22-8-11-26-12-14-29-15-13-26/h2-15H2,1H3,(H,22,28)
InChIKeyRFZIQSBPPXONOH-UHFFFAOYSA-N
XLogP1.69
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide (CID 53116019) is 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide is Cc1noc2nc(CCC(=O)NCCN3CCOCC3)nc(N3CCCCCC3)c12.
What is the InChIKey of 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is RFZIQSBPPXONOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3/c1-16-19-20(27-9-4-2-3-5-10-27)23-17(24-21(19)30-25-16)6-7-18(28)22-8-11-26-12-14-29-15-13-26/h2-15H2,1H3,(H,22,28).
What are the key properties of 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?
3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 416.53 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 53116019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).