N-methyl-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine

C34H35N5O3 — CID 155058705

IUPACN-methyl-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine
SMILESC=C1[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C[C@@H]1n1cnc2c(OCc3ccccc3)nc(NC)nc21
InChIInChI=1S/C34H35N5O3/c1-24-28(22-40-19-25-12-6-3-7-13-25)30(41-20-26-14-8-4-9-15-26)18-29(24)39-23-36-31-32(39)37-34(35-2)38-33(31)42-21-27-16-10-5-11-17-27/h3-17,23,28-30H,1,18-22H2,2H3,(H,35,37,38)/t28-,29-,30-/m0/s1
InChIKeyJOUGOULWWIGMJX-DTXPUJKBSA-N
MW561.69 g/mol
LogP6.37
Rot. Bonds12

About N-methyl-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine

N-methyl-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine (PubChem CID 155058705) has the molecular formula C34H35N5O3 and a molecular weight of 561.69 g/mol. Its IUPAC name is N-methyl-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine.

Molecular Properties

Compound NameN-methyl-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine
PubChem CID155058705
Molecular FormulaC34H35N5O3
Molecular Weight561.69 g/mol
Exact Mass561.27
IUPAC NameN-methyl-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine
SMILESC=C1[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C[C@@H]1n1cnc2c(OCc3ccccc3)nc(NC)nc21
InChIInChI=1S/C34H35N5O3/c1-24-28(22-40-19-25-12-6-3-7-13-25)30(41-20-26-14-8-4-9-15-26)18-29(24)39-23-36-31-32(39)37-34(35-2)38-33(31)42-21-27-16-10-5-11-17-27/h3-17,23,28-30H,1,18-22H2,2H3,(H,35,37,38)/t28-,29-,30-/m0/s1
InChIKeyJOUGOULWWIGMJX-DTXPUJKBSA-N
XLogP6.37
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-amino-9-[2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]purin-6-one
CID 142907456
5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 53400836
(1S,2R,3S,5S)-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 99649405
(1S,2S,3S,5R)-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 99681084
2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5H-purin-6-one
CID 91668408
5-(2-amino-6-phenylmethoxypurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 142675437
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate
CID 172874177
(1S,2S,3S,5S)-5-(6-aminopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 10837060
9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine
CID 68769949
9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine
CID 10603737
N-[9-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-6-[(4-iodophenyl)methoxy]purin-2-yl]acetamide
CID 10673300
9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
CID 10962708

Frequently Asked Questions

What is the IUPAC name of N-methyl-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine?
The IUPAC name of N-methyl-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine (CID 155058705) is N-methyl-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine.
What is the SMILES notation for N-methyl-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine?
The canonical SMILES for N-methyl-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine is C=C1[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C[C@@H]1n1cnc2c(OCc3ccccc3)nc(NC)nc21.
What is the InChIKey of N-methyl-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine?
The InChIKey is JOUGOULWWIGMJX-DTXPUJKBSA-N. The full InChI is InChI=1S/C34H35N5O3/c1-24-28(22-40-19-25-12-6-3-7-13-25)30(41-20-26-14-8-4-9-15-26)18-29(24)39-23-36-31-32(39)37-34(35-2)38-33(31)42-21-27-16-10-5-11-17-27/h3-17,23,28-30H,1,18-22H2,2H3,(H,35,37,38)/t28-,29-,30-/m0/s1.
What are the key properties of N-methyl-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine?
N-methyl-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine has a molecular weight of 561.69 g/mol, XLogP of 6.37, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine is sourced from PubChem (CID 155058705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).