cis-(1S,2R)-2-[[7-[2-(3,3-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl]methyl]cyclohexan-1-ol

C34H38N4O — CID 135279281

IUPACcis-(1S,2R)-2-[[7-[2-(3,3-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl]methyl]cyclohexan-1-ol
SMILES[H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(CCC3=CC(C)(C)C=C3)c2ncn1C[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C34H38N4O/c1-34(2)19-17-24(21-34)18-20-38-31(26-13-7-4-8-14-26)29(25-11-5-3-6-12-25)30-32(35)37(23-36-33(30)38)22-27-15-9-10-16-28(27)39/h3-8,11-14,17,19,21,23,27-28,35,39H,9-10,15-16,18,20,22H2,1-2H3/b35-32-/t27-,28+/m1/s1
InChIKeyAFAZDYURFIMLPL-ZQMDSQIJSA-N
MW518.71 g/mol
LogP7.11
Rot. Bonds7

About cis-(1S,2R)-2-[[7-[2-(3,3-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl]methyl]cyclohexan-1-ol

cis-(1S,2R)-2-[[7-[2-(3,3-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl]methyl]cyclohexan-1-ol (PubChem CID 135279281) has the molecular formula C34H38N4O and a molecular weight of 518.71 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[7-[2-(3,3-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[7-[2-(3,3-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl]methyl]cyclohexan-1-ol
PubChem CID135279281
Molecular FormulaC34H38N4O
Molecular Weight518.71 g/mol
Exact Mass518.30
IUPAC Namecis-(1S,2R)-2-[[7-[2-(3,3-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl]methyl]cyclohexan-1-ol
SMILES[H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(CCC3=CC(C)(C)C=C3)c2ncn1C[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C34H38N4O/c1-34(2)19-17-24(21-34)18-20-38-31(26-13-7-4-8-14-26)29(25-11-5-3-6-12-25)30-32(35)37(23-36-33(30)38)22-27-15-9-10-16-28(27)39/h3-8,11-14,17,19,21,23,27-28,35,39H,9-10,15-16,18,20,22H2,1-2H3/b35-32-/t27-,28+/m1/s1
InChIKeyAFAZDYURFIMLPL-ZQMDSQIJSA-N
XLogP7.11
TPSA66.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.71
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1S,2R)-2-[[7-[2-(3,3-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl]methyl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[7-[2-(3,3-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl]methyl]cyclohexan-1-ol?
The IUPAC name of cis-(1S,2R)-2-[[7-[2-(3,3-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl]methyl]cyclohexan-1-ol (CID 135279281) is cis-(1S,2R)-2-[[7-[2-(3,3-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl]methyl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,2R)-2-[[7-[2-(3,3-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl]methyl]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,2R)-2-[[7-[2-(3,3-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl]methyl]cyclohexan-1-ol is [H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(CCC3=CC(C)(C)C=C3)c2ncn1C[C@H]1CCCC[C@@H]1O.
What is the InChIKey of cis-(1S,2R)-2-[[7-[2-(3,3-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl]methyl]cyclohexan-1-ol?
The InChIKey is AFAZDYURFIMLPL-ZQMDSQIJSA-N. The full InChI is InChI=1S/C34H38N4O/c1-34(2)19-17-24(21-34)18-20-38-31(26-13-7-4-8-14-26)29(25-11-5-3-6-12-25)30-32(35)37(23-36-33(30)38)22-27-15-9-10-16-28(27)39/h3-8,11-14,17,19,21,23,27-28,35,39H,9-10,15-16,18,20,22H2,1-2H3/b35-32-/t27-,28+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[7-[2-(3,3-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl]methyl]cyclohexan-1-ol?
cis-(1S,2R)-2-[[7-[2-(3,3-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl]methyl]cyclohexan-1-ol has a molecular weight of 518.71 g/mol, XLogP of 7.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[7-[2-(3,3-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl]methyl]cyclohexan-1-ol is sourced from PubChem (CID 135279281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).