9-[[3,3-difluoro-2-(phenylmethoxymethyl)cyclopropen-1-yl]methyl]purin-6-amine

C17H15F2N5O — CID 11078416

IUPAC9-[[3,3-difluoro-2-(phenylmethoxymethyl)cyclopropen-1-yl]methyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CC1=C(COCc2ccccc2)C1(F)F
InChIInChI=1S/C17H15F2N5O/c18-17(19)12(13(17)8-25-7-11-4-2-1-3-5-11)6-24-10-23-14-15(20)21-9-22-16(14)24/h1-5,9-10H,6-8H2,(H2,20,21,22)
InChIKeySLWITBBOBLZJMN-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.57
Rot. Bonds6

About 9-[[3,3-difluoro-2-(phenylmethoxymethyl)cyclopropen-1-yl]methyl]purin-6-amine

9-[[3,3-difluoro-2-(phenylmethoxymethyl)cyclopropen-1-yl]methyl]purin-6-amine (PubChem CID 11078416) has the molecular formula C17H15F2N5O and a molecular weight of 343.34 g/mol. Its IUPAC name is 9-[[3,3-difluoro-2-(phenylmethoxymethyl)cyclopropen-1-yl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[[3,3-difluoro-2-(phenylmethoxymethyl)cyclopropen-1-yl]methyl]purin-6-amine
PubChem CID11078416
Molecular FormulaC17H15F2N5O
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name9-[[3,3-difluoro-2-(phenylmethoxymethyl)cyclopropen-1-yl]methyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CC1=C(COCc2ccccc2)C1(F)F
InChIInChI=1S/C17H15F2N5O/c18-17(19)12(13(17)8-25-7-11-4-2-1-3-5-11)6-24-10-23-14-15(20)21-9-22-16(14)24/h1-5,9-10H,6-8H2,(H2,20,21,22)
InChIKeySLWITBBOBLZJMN-UHFFFAOYSA-N
XLogP2.57
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine
CID 68910617
9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]purin-6-amine
CID 10389201
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine
CID 172677263
2-(6-aminopurin-9-yl)ethyl-(2-phenylethyl)azanium
CID 7069656
9-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-6-amine
CID 10042585
[2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate
CID 24779748
benzyl N-[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]carbamate
CID 101048644
[4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid
CID 169006248
9-[(3aR,6S,6aS)-5-chloro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine
CID 51003214
(1S,2S,3S,5S)-5-(6-aminopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 10837060
9-[(6-chloro-2-pyridinyl)methyl]purin-6-amine
CID 79241002

Frequently Asked Questions

What is the IUPAC name of 9-[[3,3-difluoro-2-(phenylmethoxymethyl)cyclopropen-1-yl]methyl]purin-6-amine?
The IUPAC name of 9-[[3,3-difluoro-2-(phenylmethoxymethyl)cyclopropen-1-yl]methyl]purin-6-amine (CID 11078416) is 9-[[3,3-difluoro-2-(phenylmethoxymethyl)cyclopropen-1-yl]methyl]purin-6-amine.
What is the SMILES notation for 9-[[3,3-difluoro-2-(phenylmethoxymethyl)cyclopropen-1-yl]methyl]purin-6-amine?
The canonical SMILES for 9-[[3,3-difluoro-2-(phenylmethoxymethyl)cyclopropen-1-yl]methyl]purin-6-amine is Nc1ncnc2c1ncn2CC1=C(COCc2ccccc2)C1(F)F.
What is the InChIKey of 9-[[3,3-difluoro-2-(phenylmethoxymethyl)cyclopropen-1-yl]methyl]purin-6-amine?
The InChIKey is SLWITBBOBLZJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5O/c18-17(19)12(13(17)8-25-7-11-4-2-1-3-5-11)6-24-10-23-14-15(20)21-9-22-16(14)24/h1-5,9-10H,6-8H2,(H2,20,21,22).
What are the key properties of 9-[[3,3-difluoro-2-(phenylmethoxymethyl)cyclopropen-1-yl]methyl]purin-6-amine?
9-[[3,3-difluoro-2-(phenylmethoxymethyl)cyclopropen-1-yl]methyl]purin-6-amine has a molecular weight of 343.34 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3,3-difluoro-2-(phenylmethoxymethyl)cyclopropen-1-yl]methyl]purin-6-amine is sourced from PubChem (CID 11078416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).