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

C27H28N6O3 — CID 87389656

IUPAC2-[4-[[2-(hydroxymethyl)phenyl]methyl-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde
SMILESCN(Cc1ccccc1CO)c1nc(Nc2ccc(-c3cnco3)cc2)nc2c1CN(CC=O)CC2
InChIInChI=1S/C27H28N6O3/c1-32(15-20-4-2-3-5-21(20)17-35)26-23-16-33(12-13-34)11-10-24(23)30-27(31-26)29-22-8-6-19(7-9-22)25-14-28-18-36-25/h2-9,13-14,18,35H,10-12,15-17H2,1H3,(H,29,30,31)
InChIKeyVQQFHRBDTKMSPB-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.56
Rot. Bonds9

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

2-[4-[[2-(hydroxymethyl)phenyl]methyl-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde (PubChem CID 87389656) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[4-[[2-(hydroxymethyl)phenyl]methyl-methylamino]-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)phenyl]methyl-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde
PubChem CID87389656
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name2-[4-[[2-(hydroxymethyl)phenyl]methyl-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde
SMILESCN(Cc1ccccc1CO)c1nc(Nc2ccc(-c3cnco3)cc2)nc2c1CN(CC=O)CC2
InChIInChI=1S/C27H28N6O3/c1-32(15-20-4-2-3-5-21(20)17-35)26-23-16-33(12-13-34)11-10-24(23)30-27(31-26)29-22-8-6-19(7-9-22)25-14-28-18-36-25/h2-9,13-14,18,35H,10-12,15-17H2,1H3,(H,29,30,31)
InChIKeyVQQFHRBDTKMSPB-UHFFFAOYSA-N
XLogP3.56
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-[[2-(hydroxymethyl)phenyl]methyl-methylamino]-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)phenyl]methyl-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde (CID 87389656) is 2-[4-[[2-(hydroxymethyl)phenyl]methyl-methylamino]-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)phenyl]methyl-methylamino]-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)phenyl]methyl-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde is CN(Cc1ccccc1CO)c1nc(Nc2ccc(-c3cnco3)cc2)nc2c1CN(CC=O)CC2.
What is the InChIKey of 2-[4-[[2-(hydroxymethyl)phenyl]methyl-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde?
The InChIKey is VQQFHRBDTKMSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-32(15-20-4-2-3-5-21(20)17-35)26-23-16-33(12-13-34)11-10-24(23)30-27(31-26)29-22-8-6-19(7-9-22)25-14-28-18-36-25/h2-9,13-14,18,35H,10-12,15-17H2,1H3,(H,29,30,31).
What are the key properties of 2-[4-[[2-(hydroxymethyl)phenyl]methyl-methylamino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde?
2-[4-[[2-(hydroxymethyl)phenyl]methyl-methylamino]-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 484.56 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(hydroxymethyl)phenyl]methyl-methylamino]-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 87389656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).