[(1S,2R,3S,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclopentyl]methanol

C34H34ClN3O4 — CID 156705400

IUPAC[(1S,2R,3S,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclopentyl]methanol
SMILESOC[C@]1(COCc2ccccc2)C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C34H34ClN3O4/c35-32-28-16-17-38(33(28)37-24-36-32)29-18-34(22-39,23-40-19-25-10-4-1-5-11-25)31(42-21-27-14-8-3-9-15-27)30(29)41-20-26-12-6-2-7-13-26/h1-17,24,29-31,39H,18-23H2/t29-,30+,31+,34+/m1/s1
InChIKeyKCDGCTCCLRDRNB-ZOBNFCAWSA-N
MW584.12 g/mol
LogP6.40
Rot. Bonds12

About [(1S,2R,3S,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclopentyl]methanol

[(1S,2R,3S,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclopentyl]methanol (PubChem CID 156705400) has the molecular formula C34H34ClN3O4 and a molecular weight of 584.12 g/mol. Its IUPAC name is [(1S,2R,3S,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclopentyl]methanol.

Molecular Properties

Compound Name[(1S,2R,3S,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclopentyl]methanol
PubChem CID156705400
Molecular FormulaC34H34ClN3O4
Molecular Weight584.12 g/mol
Exact Mass583.22
IUPAC Name[(1S,2R,3S,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclopentyl]methanol
SMILESOC[C@]1(COCc2ccccc2)C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C34H34ClN3O4/c35-32-28-16-17-38(33(28)37-24-36-32)29-18-34(22-39,23-40-19-25-10-4-1-5-11-25)31(42-21-27-14-8-3-9-15-27)30(29)41-20-26-12-6-2-7-13-26/h1-17,24,29-31,39H,18-23H2/t29-,30+,31+,34+/m1/s1
InChIKeyKCDGCTCCLRDRNB-ZOBNFCAWSA-N
XLogP6.40
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.12
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,3S,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclopentyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclopentyl]methanol?
The IUPAC name of [(1S,2R,3S,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclopentyl]methanol (CID 156705400) is [(1S,2R,3S,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclopentyl]methanol.
What is the SMILES notation for [(1S,2R,3S,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclopentyl]methanol?
The canonical SMILES for [(1S,2R,3S,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclopentyl]methanol is OC[C@]1(COCc2ccccc2)C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(1S,2R,3S,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclopentyl]methanol?
The InChIKey is KCDGCTCCLRDRNB-ZOBNFCAWSA-N. The full InChI is InChI=1S/C34H34ClN3O4/c35-32-28-16-17-38(33(28)37-24-36-32)29-18-34(22-39,23-40-19-25-10-4-1-5-11-25)31(42-21-27-14-8-3-9-15-27)30(29)41-20-26-12-6-2-7-13-26/h1-17,24,29-31,39H,18-23H2/t29-,30+,31+,34+/m1/s1.
What are the key properties of [(1S,2R,3S,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclopentyl]methanol?
[(1S,2R,3S,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclopentyl]methanol has a molecular weight of 584.12 g/mol, XLogP of 6.40, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclopentyl]methanol is sourced from PubChem (CID 156705400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).