(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-5-(5-methyltetrazol-1-yl)cyclopentane-1,2-diol

C34H40N12O2 — CID 46230245

IUPAC(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-5-(5-methyltetrazol-1-yl)cyclopentane-1,2-diol
SMILESCc1nnnn1[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C(C)C)cn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C34H40N12O2/c1-21(2)44-18-25(37-19-44)14-15-35-34-39-32(36-17-26(23-10-6-4-7-11-23)24-12-8-5-9-13-24)29-33(40-34)45(20-38-29)27-16-28(31(48)30(27)47)46-22(3)41-42-43-46/h4-13,18-21,26-28,30-31,47-48H,14-17H2,1-3H3,(H2,35,36,39,40)/t27-,28+,30+,31-/m1/s1
InChIKeyIMXHSAQVSOGNKP-HNRHMXCFSA-N
MW648.78 g/mol
LogP3.71
Rot. Bonds12

About (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-5-(5-methyltetrazol-1-yl)cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-5-(5-methyltetrazol-1-yl)cyclopentane-1,2-diol (PubChem CID 46230245) has the molecular formula C34H40N12O2 and a molecular weight of 648.78 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-5-(5-methyltetrazol-1-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-5-(5-methyltetrazol-1-yl)cyclopentane-1,2-diol
PubChem CID46230245
Molecular FormulaC34H40N12O2
Molecular Weight648.78 g/mol
Exact Mass648.34
IUPAC Name(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-5-(5-methyltetrazol-1-yl)cyclopentane-1,2-diol
SMILESCc1nnnn1[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C(C)C)cn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C34H40N12O2/c1-21(2)44-18-25(37-19-44)14-15-35-34-39-32(36-17-26(23-10-6-4-7-11-23)24-12-8-5-9-13-24)29-33(40-34)45(20-38-29)27-16-28(31(48)30(27)47)46-22(3)41-42-43-46/h4-13,18-21,26-28,30-31,47-48H,14-17H2,1-3H3,(H2,35,36,39,40)/t27-,28+,30+,31-/m1/s1
InChIKeyIMXHSAQVSOGNKP-HNRHMXCFSA-N
XLogP3.71
TPSA169.54 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.78
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-5-(5-methyltetrazol-1-yl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-5-(5-methyltetrazol-1-yl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-5-(5-methyltetrazol-1-yl)cyclopentane-1,2-diol (CID 46230245) is (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-5-(5-methyltetrazol-1-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-5-(5-methyltetrazol-1-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-5-(5-methyltetrazol-1-yl)cyclopentane-1,2-diol is Cc1nnnn1[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C(C)C)cn4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-5-(5-methyltetrazol-1-yl)cyclopentane-1,2-diol?
The InChIKey is IMXHSAQVSOGNKP-HNRHMXCFSA-N. The full InChI is InChI=1S/C34H40N12O2/c1-21(2)44-18-25(37-19-44)14-15-35-34-39-32(36-17-26(23-10-6-4-7-11-23)24-12-8-5-9-13-24)29-33(40-34)45(20-38-29)27-16-28(31(48)30(27)47)46-22(3)41-42-43-46/h4-13,18-21,26-28,30-31,47-48H,14-17H2,1-3H3,(H2,35,36,39,40)/t27-,28+,30+,31-/m1/s1.
What are the key properties of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-5-(5-methyltetrazol-1-yl)cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-5-(5-methyltetrazol-1-yl)cyclopentane-1,2-diol has a molecular weight of 648.78 g/mol, XLogP of 3.71, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-5-(5-methyltetrazol-1-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 46230245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).