2-[4-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde

C27H26N6O3 — CID 87389764

IUPAC2-[4-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde
SMILESO=CCN1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(N3c4ccccc4CC3CO)c2C1
InChIInChI=1S/C27H26N6O3/c34-12-11-32-10-9-23-22(15-32)26(33-21(16-35)13-19-3-1-2-4-24(19)33)31-27(30-23)29-20-7-5-18(6-8-20)25-14-28-17-36-25/h1-8,12,14,17,21,35H,9-11,13,15-16H2,(H,29,30,31)
InChIKeyWVABTHIBARBKGA-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.49
Rot. Bonds7

About 2-[4-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde

2-[4-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde (PubChem CID 87389764) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[4-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde
PubChem CID87389764
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name2-[4-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde
SMILESO=CCN1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(N3c4ccccc4CC3CO)c2C1
InChIInChI=1S/C27H26N6O3/c34-12-11-32-10-9-23-22(15-32)26(33-21(16-35)13-19-3-1-2-4-24(19)33)31-27(30-23)29-20-7-5-18(6-8-20)25-14-28-17-36-25/h1-8,12,14,17,21,35H,9-11,13,15-16H2,(H,29,30,31)
InChIKeyWVABTHIBARBKGA-UHFFFAOYSA-N
XLogP3.49
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde?
The IUPAC name of 2-[4-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde (CID 87389764) is 2-[4-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde?
The canonical SMILES for 2-[4-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde is O=CCN1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(N3c4ccccc4CC3CO)c2C1.
What is the InChIKey of 2-[4-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde?
The InChIKey is WVABTHIBARBKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c34-12-11-32-10-9-23-22(15-32)26(33-21(16-35)13-19-3-1-2-4-24(19)33)31-27(30-23)29-20-7-5-18(6-8-20)25-14-28-17-36-25/h1-8,12,14,17,21,35H,9-11,13,15-16H2,(H,29,30,31).
What are the key properties of 2-[4-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde?
2-[4-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde has a molecular weight of 482.54 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde is sourced from PubChem (CID 87389764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).