2-formyl-N-methyl-N-[[5-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]benzamide

C21H22N4O3 — CID 144719784

IUPAC2-formyl-N-methyl-N-[[5-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]benzamide
SMILESCc1cn(C2CCC(CN(C)C(=O)c3ccccc3C=O)O2)c2ncncc12
InChIInChI=1S/C21H22N4O3/c1-14-10-25(20-18(14)9-22-13-23-20)19-8-7-16(28-19)11-24(2)21(27)17-6-4-3-5-15(17)12-26/h3-6,9-10,12-13,16,19H,7-8,11H2,1-2H3
InChIKeyOAMWMBOEDFZQBU-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.00
Rot. Bonds5

About 2-formyl-N-methyl-N-[[5-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]benzamide

2-formyl-N-methyl-N-[[5-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]benzamide (PubChem CID 144719784) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-formyl-N-methyl-N-[[5-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-formyl-N-methyl-N-[[5-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]benzamide
PubChem CID144719784
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-formyl-N-methyl-N-[[5-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]benzamide
SMILESCc1cn(C2CCC(CN(C)C(=O)c3ccccc3C=O)O2)c2ncncc12
InChIInChI=1S/C21H22N4O3/c1-14-10-25(20-18(14)9-22-13-23-20)19-8-7-16(28-19)11-24(2)21(27)17-6-4-3-5-15(17)12-26/h3-6,9-10,12-13,16,19H,7-8,11H2,1-2H3
InChIKeyOAMWMBOEDFZQBU-UHFFFAOYSA-N
XLogP3.00
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-N-methyl-N-[[5-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-formyl-N-methyl-N-[[5-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]benzamide (CID 144719784) is 2-formyl-N-methyl-N-[[5-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-formyl-N-methyl-N-[[5-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-formyl-N-methyl-N-[[5-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]benzamide is Cc1cn(C2CCC(CN(C)C(=O)c3ccccc3C=O)O2)c2ncncc12.
What is the InChIKey of 2-formyl-N-methyl-N-[[5-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]benzamide?
The InChIKey is OAMWMBOEDFZQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-10-25(20-18(14)9-22-13-23-20)19-8-7-16(28-19)11-24(2)21(27)17-6-4-3-5-15(17)12-26/h3-6,9-10,12-13,16,19H,7-8,11H2,1-2H3.
What are the key properties of 2-formyl-N-methyl-N-[[5-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]benzamide?
2-formyl-N-methyl-N-[[5-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]benzamide has a molecular weight of 378.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-N-methyl-N-[[5-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 144719784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).