5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1H-indole-2-carbaldehyde;methanamine

C20H23N5O — CID 165396731

IUPAC5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1H-indole-2-carbaldehyde;methanamine
SMILESCN.O=Cc1cc2cc(-c3nc(N4CCC4)nc4c3CCC4)ccc2[nH]1
InChIInChI=1S/C19H18N4O.CH5N/c24-11-14-10-13-9-12(5-6-16(13)20-14)18-15-3-1-4-17(15)21-19(22-18)23-7-2-8-23;1-2/h5-6,9-11,20H,1-4,7-8H2;2H2,1H3
InChIKeyIACAFLSJTMCTAO-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.71
Rot. Bonds3

About 5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1H-indole-2-carbaldehyde;methanamine

5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1H-indole-2-carbaldehyde;methanamine (PubChem CID 165396731) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1H-indole-2-carbaldehyde;methanamine.

Molecular Properties

Compound Name5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1H-indole-2-carbaldehyde;methanamine
PubChem CID165396731
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1H-indole-2-carbaldehyde;methanamine
SMILESCN.O=Cc1cc2cc(-c3nc(N4CCC4)nc4c3CCC4)ccc2[nH]1
InChIInChI=1S/C19H18N4O.CH5N/c24-11-14-10-13-9-12(5-6-16(13)20-14)18-15-3-1-4-17(15)21-19(22-18)23-7-2-8-23;1-2/h5-6,9-11,20H,1-4,7-8H2;2H2,1H3
InChIKeyIACAFLSJTMCTAO-UHFFFAOYSA-N
XLogP2.71
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1H-indole-2-carbaldehyde;methanamine?
The IUPAC name of 5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1H-indole-2-carbaldehyde;methanamine (CID 165396731) is 5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1H-indole-2-carbaldehyde;methanamine.
What is the SMILES notation for 5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1H-indole-2-carbaldehyde;methanamine?
The canonical SMILES for 5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1H-indole-2-carbaldehyde;methanamine is CN.O=Cc1cc2cc(-c3nc(N4CCC4)nc4c3CCC4)ccc2[nH]1.
What is the InChIKey of 5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1H-indole-2-carbaldehyde;methanamine?
The InChIKey is IACAFLSJTMCTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O.CH5N/c24-11-14-10-13-9-12(5-6-16(13)20-14)18-15-3-1-4-17(15)21-19(22-18)23-7-2-8-23;1-2/h5-6,9-11,20H,1-4,7-8H2;2H2,1H3.
What are the key properties of 5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1H-indole-2-carbaldehyde;methanamine?
5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1H-indole-2-carbaldehyde;methanamine has a molecular weight of 349.44 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1H-indole-2-carbaldehyde;methanamine is sourced from PubChem (CID 165396731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).