N-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde

C35H37N9O3 — CID 157497420

IUPACN-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde
SMILESCNCc1ccc(-c2ncnc3c2ncn3C2CCCCO2)cc1.O=Cc1ccc(-c2ncnc3c2ncn3C2CCCCO2)cc1
InChIInChI=1S/C18H21N5O.C17H16N4O2/c1-19-10-13-5-7-14(8-6-13)16-17-18(21-11-20-16)23(12-22-17)15-4-2-3-9-24-15;22-9-12-4-6-13(7-5-12)15-16-17(19-10-18-15)21(11-20-16)14-3-1-2-8-23-14/h5-8,11-12,15,19H,2-4,9-10H2,1H3;4-7,9-11,14H,1-3,8H2
InChIKeyBXZNVCIDWNBRFH-UHFFFAOYSA-N
MW631.74 g/mol
LogP5.92
Rot. Bonds7

About N-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde

N-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde (PubChem CID 157497420) has the molecular formula C35H37N9O3 and a molecular weight of 631.74 g/mol. Its IUPAC name is N-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde.

Molecular Properties

Compound NameN-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde
PubChem CID157497420
Molecular FormulaC35H37N9O3
Molecular Weight631.74 g/mol
Exact Mass631.30
IUPAC NameN-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde
SMILESCNCc1ccc(-c2ncnc3c2ncn3C2CCCCO2)cc1.O=Cc1ccc(-c2ncnc3c2ncn3C2CCCCO2)cc1
InChIInChI=1S/C18H21N5O.C17H16N4O2/c1-19-10-13-5-7-14(8-6-13)16-17-18(21-11-20-16)23(12-22-17)15-4-2-3-9-24-15;22-9-12-4-6-13(7-5-12)15-16-17(19-10-18-15)21(11-20-16)14-3-1-2-8-23-14/h5-8,11-12,15,19H,2-4,9-10H2,1H3;4-7,9-11,14H,1-3,8H2
InChIKeyBXZNVCIDWNBRFH-UHFFFAOYSA-N
XLogP5.92
TPSA134.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.74
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

9-(oxan-2-yl)-6-propan-2-ylpurine
CID 15277787
6-(2,2-dimethylpropyl)-9-(oxan-2-yl)purine
CID 15277786
2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol
CID 53390775
2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methyl]isoindole-1,3-dione
CID 147690121
6-[2-(furan-2-yl)ethyl]-9-(oxan-2-yl)purine
CID 118310061
2-(4-methoxyphenyl)-9-(oxan-2-yl)-6-phenylpurine
CID 11610730
4-(hydroxymethyl)-1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]-N-methylpiperidine-4-carboxamide
CID 71140553
4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde
CID 86694690
1-O-ethyl 5-O-methyl (4R)-2,2-difluoro-4-[3-[9-(oxan-2-yl)purin-6-yl]phenyl]pentanedioate
CID 162398655
[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate
CID 87466958
9-(oxan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]purine
CID 10828923
[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-2-yl]methanol
CID 71119321

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde?
The IUPAC name of N-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde (CID 157497420) is N-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde.
What is the SMILES notation for N-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde?
The canonical SMILES for N-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde is CNCc1ccc(-c2ncnc3c2ncn3C2CCCCO2)cc1.O=Cc1ccc(-c2ncnc3c2ncn3C2CCCCO2)cc1.
What is the InChIKey of N-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde?
The InChIKey is BXZNVCIDWNBRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O.C17H16N4O2/c1-19-10-13-5-7-14(8-6-13)16-17-18(21-11-20-16)23(12-22-17)15-4-2-3-9-24-15;22-9-12-4-6-13(7-5-12)15-16-17(19-10-18-15)21(11-20-16)14-3-1-2-8-23-14/h5-8,11-12,15,19H,2-4,9-10H2,1H3;4-7,9-11,14H,1-3,8H2.
What are the key properties of N-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde?
N-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde has a molecular weight of 631.74 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde is sourced from PubChem (CID 157497420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).