(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C38H44N10O5 — CID 10212344

IUPAC(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C38H44N10O5/c1-2-39-36(51)33-31(49)32(50)37(53-33)48-23-43-30-34(41-21-27(24-11-5-3-6-12-24)25-13-7-4-8-14-25)45-28(46-35(30)48)22-42-38(52)44-26-16-19-47(20-17-26)29-15-9-10-18-40-29/h3-15,18,23,26-27,31-33,37,49-50H,2,16-17,19-22H2,1H3,(H,39,51)(H,41,45,46)(H2,42,44,52)/t31-,32+,33-,37+/m0/s1
InChIKeyIDKURHCOVIGVGH-DEGFIOCKSA-N
MW720.84 g/mol
LogP2.69
Rot. Bonds12

About (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 10212344) has the molecular formula C38H44N10O5 and a molecular weight of 720.84 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID10212344
Molecular FormulaC38H44N10O5
Molecular Weight720.84 g/mol
Exact Mass720.35
IUPAC Name(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C38H44N10O5/c1-2-39-36(51)33-31(49)32(50)37(53-33)48-23-43-30-34(41-21-27(24-11-5-3-6-12-24)25-13-7-4-8-14-25)45-28(46-35(30)48)22-42-38(52)44-26-16-19-47(20-17-26)29-15-9-10-18-40-29/h3-15,18,23,26-27,31-33,37,49-50H,2,16-17,19-22H2,1H3,(H,39,51)(H,41,45,46)(H2,42,44,52)/t31-,32+,33-,37+/m0/s1
InChIKeyIDKURHCOVIGVGH-DEGFIOCKSA-N
XLogP2.69
TPSA191.68 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.84
LogP ≤ 52.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 10212344) is (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is IDKURHCOVIGVGH-DEGFIOCKSA-N. The full InChI is InChI=1S/C38H44N10O5/c1-2-39-36(51)33-31(49)32(50)37(53-33)48-23-43-30-34(41-21-27(24-11-5-3-6-12-24)25-13-7-4-8-14-25)45-28(46-35(30)48)22-42-38(52)44-26-16-19-47(20-17-26)29-15-9-10-18-40-29/h3-15,18,23,26-27,31-33,37,49-50H,2,16-17,19-22H2,1H3,(H,39,51)(H,41,45,46)(H2,42,44,52)/t31-,32+,33-,37+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 720.84 g/mol, XLogP of 2.69, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 10212344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).