3-[7-(1-cyclohexylbenzimidazol-5-yl)-4-phenylmethoxypyrrolo[3,2-d]pyrimidin-5-yl]cyclohexan-1-ol

C32H35N5O2 — CID 118339139

IUPAC3-[7-(1-cyclohexylbenzimidazol-5-yl)-4-phenylmethoxypyrrolo[3,2-d]pyrimidin-5-yl]cyclohexan-1-ol
SMILESOC1CCCC(n2cc(-c3ccc4c(c3)ncn4C3CCCCC3)c3ncnc(OCc4ccccc4)c32)C1
InChIInChI=1S/C32H35N5O2/c38-26-13-7-12-25(17-26)36-18-27(30-31(36)32(34-20-33-30)39-19-22-8-3-1-4-9-22)23-14-15-29-28(16-23)35-21-37(29)24-10-5-2-6-11-24/h1,3-4,8-9,14-16,18,20-21,24-26,38H,2,5-7,10-13,17,19H2
InChIKeyJCSRNQSVMHPYQT-UHFFFAOYSA-N
MW521.67 g/mol
LogP7.01
Rot. Bonds6

About 3-[7-(1-cyclohexylbenzimidazol-5-yl)-4-phenylmethoxypyrrolo[3,2-d]pyrimidin-5-yl]cyclohexan-1-ol

3-[7-(1-cyclohexylbenzimidazol-5-yl)-4-phenylmethoxypyrrolo[3,2-d]pyrimidin-5-yl]cyclohexan-1-ol (PubChem CID 118339139) has the molecular formula C32H35N5O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 3-[7-(1-cyclohexylbenzimidazol-5-yl)-4-phenylmethoxypyrrolo[3,2-d]pyrimidin-5-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[7-(1-cyclohexylbenzimidazol-5-yl)-4-phenylmethoxypyrrolo[3,2-d]pyrimidin-5-yl]cyclohexan-1-ol
PubChem CID118339139
Molecular FormulaC32H35N5O2
Molecular Weight521.67 g/mol
Exact Mass521.28
IUPAC Name3-[7-(1-cyclohexylbenzimidazol-5-yl)-4-phenylmethoxypyrrolo[3,2-d]pyrimidin-5-yl]cyclohexan-1-ol
SMILESOC1CCCC(n2cc(-c3ccc4c(c3)ncn4C3CCCCC3)c3ncnc(OCc4ccccc4)c32)C1
InChIInChI=1S/C32H35N5O2/c38-26-13-7-12-25(17-26)36-18-27(30-31(36)32(34-20-33-30)39-19-22-8-3-1-4-9-22)23-14-15-29-28(16-23)35-21-37(29)24-10-5-2-6-11-24/h1,3-4,8-9,14-16,18,20-21,24-26,38H,2,5-7,10-13,17,19H2
InChIKeyJCSRNQSVMHPYQT-UHFFFAOYSA-N
XLogP7.01
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(1-cyclohexylbenzimidazol-5-yl)-4-phenylmethoxypyrrolo[3,2-d]pyrimidin-5-yl]cyclohexan-1-ol?
The IUPAC name of 3-[7-(1-cyclohexylbenzimidazol-5-yl)-4-phenylmethoxypyrrolo[3,2-d]pyrimidin-5-yl]cyclohexan-1-ol (CID 118339139) is 3-[7-(1-cyclohexylbenzimidazol-5-yl)-4-phenylmethoxypyrrolo[3,2-d]pyrimidin-5-yl]cyclohexan-1-ol.
What is the SMILES notation for 3-[7-(1-cyclohexylbenzimidazol-5-yl)-4-phenylmethoxypyrrolo[3,2-d]pyrimidin-5-yl]cyclohexan-1-ol?
The canonical SMILES for 3-[7-(1-cyclohexylbenzimidazol-5-yl)-4-phenylmethoxypyrrolo[3,2-d]pyrimidin-5-yl]cyclohexan-1-ol is OC1CCCC(n2cc(-c3ccc4c(c3)ncn4C3CCCCC3)c3ncnc(OCc4ccccc4)c32)C1.
What is the InChIKey of 3-[7-(1-cyclohexylbenzimidazol-5-yl)-4-phenylmethoxypyrrolo[3,2-d]pyrimidin-5-yl]cyclohexan-1-ol?
The InChIKey is JCSRNQSVMHPYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O2/c38-26-13-7-12-25(17-26)36-18-27(30-31(36)32(34-20-33-30)39-19-22-8-3-1-4-9-22)23-14-15-29-28(16-23)35-21-37(29)24-10-5-2-6-11-24/h1,3-4,8-9,14-16,18,20-21,24-26,38H,2,5-7,10-13,17,19H2.
What are the key properties of 3-[7-(1-cyclohexylbenzimidazol-5-yl)-4-phenylmethoxypyrrolo[3,2-d]pyrimidin-5-yl]cyclohexan-1-ol?
3-[7-(1-cyclohexylbenzimidazol-5-yl)-4-phenylmethoxypyrrolo[3,2-d]pyrimidin-5-yl]cyclohexan-1-ol has a molecular weight of 521.67 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(1-cyclohexylbenzimidazol-5-yl)-4-phenylmethoxypyrrolo[3,2-d]pyrimidin-5-yl]cyclohexan-1-ol is sourced from PubChem (CID 118339139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).