2-[(6-aminopurin-9-yl)methyl]-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde

C22H16FN5O2 — CID 174665803

IUPAC2-[(6-aminopurin-9-yl)methyl]-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde
SMILESNc1ncnc2c1ncn2CC1=C(c2ccccc2F)C(C=O)c2ccccc2O1
InChIInChI=1S/C22H16FN5O2/c23-16-7-3-1-6-14(16)19-15(10-29)13-5-2-4-8-17(13)30-18(19)9-28-12-27-20-21(24)25-11-26-22(20)28/h1-8,10-12,15H,9H2,(H2,24,25,26)
InChIKeyNDFCGOALLYCWEI-UHFFFAOYSA-N
MW401.40 g/mol
LogP3.33
Rot. Bonds4

About 2-[(6-aminopurin-9-yl)methyl]-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde

2-[(6-aminopurin-9-yl)methyl]-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde (PubChem CID 174665803) has the molecular formula C22H16FN5O2 and a molecular weight of 401.40 g/mol. Its IUPAC name is 2-[(6-aminopurin-9-yl)methyl]-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde.

Molecular Properties

Compound Name2-[(6-aminopurin-9-yl)methyl]-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde
PubChem CID174665803
Molecular FormulaC22H16FN5O2
Molecular Weight401.40 g/mol
Exact Mass401.13
IUPAC Name2-[(6-aminopurin-9-yl)methyl]-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde
SMILESNc1ncnc2c1ncn2CC1=C(c2ccccc2F)C(C=O)c2ccccc2O1
InChIInChI=1S/C22H16FN5O2/c23-16-7-3-1-6-14(16)19-15(10-29)13-5-2-4-8-17(13)30-18(19)9-28-12-27-20-21(24)25-11-26-22(20)28/h1-8,10-12,15H,9H2,(H2,24,25,26)
InChIKeyNDFCGOALLYCWEI-UHFFFAOYSA-N
XLogP3.33
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-aminopurin-9-yl)methyl]-4-(2-fluorophenyl)isochromen-1-one
CID 118131102
9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine
CID 172677263
2-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenyl-4H-chromene-4-carbaldehyde
CID 174790599
2-[1-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174665851
9-[[2-(aminomethyl)-4-(2-fluorophenyl)-1H-indol-7-yl]methyl]purin-6-amine
CID 129244210
2-[1-[4-amino-3-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174665852
9-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)purin-6-amine
CID 54769108
9-[[3,3-difluoro-2-(phenylmethoxymethyl)cyclopropen-1-yl]methyl]purin-6-amine
CID 11078416
5-[(6-aminopurin-9-yl)methyl]thiophene-2-carbohydrazide
CID 63580583
9-[(6-methoxy-3-phenyl-4H-chromen-2-yl)methyl]purin-6-amine
CID 141402857
2-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-phenyl-4H-chromene-4-carbaldehyde
CID 174677987
5-[(6-aminopurin-9-yl)methyl]thiophene-2-carboxylic acid
CID 63377975

Frequently Asked Questions

What is the IUPAC name of 2-[(6-aminopurin-9-yl)methyl]-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde?
The IUPAC name of 2-[(6-aminopurin-9-yl)methyl]-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde (CID 174665803) is 2-[(6-aminopurin-9-yl)methyl]-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde.
What is the SMILES notation for 2-[(6-aminopurin-9-yl)methyl]-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde?
The canonical SMILES for 2-[(6-aminopurin-9-yl)methyl]-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde is Nc1ncnc2c1ncn2CC1=C(c2ccccc2F)C(C=O)c2ccccc2O1.
What is the InChIKey of 2-[(6-aminopurin-9-yl)methyl]-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde?
The InChIKey is NDFCGOALLYCWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O2/c23-16-7-3-1-6-14(16)19-15(10-29)13-5-2-4-8-17(13)30-18(19)9-28-12-27-20-21(24)25-11-26-22(20)28/h1-8,10-12,15H,9H2,(H2,24,25,26).
What are the key properties of 2-[(6-aminopurin-9-yl)methyl]-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde?
2-[(6-aminopurin-9-yl)methyl]-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde has a molecular weight of 401.40 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-aminopurin-9-yl)methyl]-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde is sourced from PubChem (CID 174665803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).