5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol

C32H32N4O3 — CID 54198845

IUPAC5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
SMILESNc1ncnc2c1c(-c1ccccc1)cn2C1CC(OCc2ccccc2)C(COCc2ccccc2)C1O
InChIInChI=1S/C32H32N4O3/c33-31-29-25(24-14-8-3-9-15-24)17-36(32(29)35-21-34-31)27-16-28(39-19-23-12-6-2-7-13-23)26(30(27)37)20-38-18-22-10-4-1-5-11-22/h1-15,17,21,26-28,30,37H,16,18-20H2,(H2,33,34,35)
InChIKeyPNUBWJCKNFUQPG-UHFFFAOYSA-N
MW520.63 g/mol
LogP5.40
Rot. Bonds9

About 5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol

5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol (PubChem CID 54198845) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is 5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
PubChem CID54198845
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC Name5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
SMILESNc1ncnc2c1c(-c1ccccc1)cn2C1CC(OCc2ccccc2)C(COCc2ccccc2)C1O
InChIInChI=1S/C32H32N4O3/c33-31-29-25(24-14-8-3-9-15-24)17-36(32(29)35-21-34-31)27-16-28(39-19-23-12-6-2-7-13-23)26(30(27)37)20-38-18-22-10-4-1-5-11-22/h1-15,17,21,26-28,30,37H,16,18-20H2,(H2,33,34,35)
InChIKeyPNUBWJCKNFUQPG-UHFFFAOYSA-N
XLogP5.40
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,2S,3S,5S)-5-(6-aminopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 10837060
5-phenyl-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 54420151
(1S,2S,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 10577980
1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione
CID 19007161
1-[(1R,2R,3R,4R)-2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 10574236
5-phenyl-7-(2-phenylmethoxyethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 11646472
7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54434264
(2R,3R,4R,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 86573713
9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59757863
ethyl 3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)piperidine-2-carboxylate;dihydrochloride
CID 70277982
9-[(3R,4S)-4-phenylmethoxyoxolan-3-yl]purin-6-amine
CID 10638769

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol?
The IUPAC name of 5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol (CID 54198845) is 5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol.
What is the SMILES notation for 5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol?
The canonical SMILES for 5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol is Nc1ncnc2c1c(-c1ccccc1)cn2C1CC(OCc2ccccc2)C(COCc2ccccc2)C1O.
What is the InChIKey of 5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol?
The InChIKey is PNUBWJCKNFUQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3/c33-31-29-25(24-14-8-3-9-15-24)17-36(32(29)35-21-34-31)27-16-28(39-19-23-12-6-2-7-13-23)26(30(27)37)20-38-18-22-10-4-1-5-11-22/h1-15,17,21,26-28,30,37H,16,18-20H2,(H2,33,34,35).
What are the key properties of 5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol?
5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol has a molecular weight of 520.63 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 54198845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).