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(3-methylcyclobutyl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone

C18H19N5O2 — CID 155701900

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3-methylcyclobutyl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone
SMILESCC1CC(C(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)C1
InChIInChI=1S/C18H19N5O2/c1-10-6-11(7-10)16(24)15-13-8-23(5-3-14(13)25-22-15)18-12-2-4-19-17(12)20-9-21-18/h2,4,9-11H,3,5-8H2,1H3,(H,19,20,21)
InChIKeyQBWYXQDLSHQMSN-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.74
Rot. Bonds3

About (3-methylcyclobutyl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone

(3-methylcyclobutyl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone (PubChem CID 155701900) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is (3-methylcyclobutyl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(3-methylcyclobutyl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone
PubChem CID155701900
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name(3-methylcyclobutyl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone
SMILESCC1CC(C(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)C1
InChIInChI=1S/C18H19N5O2/c1-10-6-11(7-10)16(24)15-13-8-23(5-3-14(13)25-22-15)18-12-2-4-19-17(12)20-9-21-18/h2,4,9-11H,3,5-8H2,1H3,(H,19,20,21)
InChIKeyQBWYXQDLSHQMSN-UHFFFAOYSA-N
XLogP2.74
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-methylcyclobutyl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-methylcyclobutyl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone?
The IUPAC name of (3-methylcyclobutyl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone (CID 155701900) is (3-methylcyclobutyl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone.
What is the SMILES notation for (3-methylcyclobutyl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone?
The canonical SMILES for (3-methylcyclobutyl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone is CC1CC(C(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)C1.
What is the InChIKey of (3-methylcyclobutyl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone?
The InChIKey is QBWYXQDLSHQMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-10-6-11(7-10)16(24)15-13-8-23(5-3-14(13)25-22-15)18-12-2-4-19-17(12)20-9-21-18/h2,4,9-11H,3,5-8H2,1H3,(H,19,20,21).
What are the key properties of (3-methylcyclobutyl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone?
(3-methylcyclobutyl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone has a molecular weight of 337.38 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclobutyl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone is sourced from PubChem (CID 155701900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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