1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea

C36H41N9O5 — CID 10283365

IUPAC1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea
SMILESO=C(NCc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)NC1CCN(c2ccccn2)CC1
InChIInChI=1S/C36H41N9O5/c46-21-27-31(47)32(48)35(50-27)45-22-40-30-33(38-19-26(23-9-3-1-4-10-23)24-11-5-2-6-12-24)42-28(43-34(30)45)20-39-36(49)41-25-14-17-44(18-15-25)29-13-7-8-16-37-29/h1-13,16,22,25-27,31-32,35,46-48H,14-15,17-21H2,(H,38,42,43)(H2,39,41,49)/t27-,31-,32-,35-/m1/s1
InChIKeyYSMMERZHLJADJD-NWNYMGESSA-N
MW679.78 g/mol
LogP2.55
Rot. Bonds11

About 1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea

1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea (PubChem CID 10283365) has the molecular formula C36H41N9O5 and a molecular weight of 679.78 g/mol. Its IUPAC name is 1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea
PubChem CID10283365
Molecular FormulaC36H41N9O5
Molecular Weight679.78 g/mol
Exact Mass679.32
IUPAC Name1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea
SMILESO=C(NCc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)NC1CCN(c2ccccn2)CC1
InChIInChI=1S/C36H41N9O5/c46-21-27-31(47)32(48)35(50-27)45-22-40-30-33(38-19-26(23-9-3-1-4-10-23)24-11-5-2-6-12-24)42-28(43-34(30)45)20-39-36(49)41-25-14-17-44(18-15-25)29-13-7-8-16-37-29/h1-13,16,22,25-27,31-32,35,46-48H,14-15,17-21H2,(H,38,42,43)(H2,39,41,49)/t27-,31-,32-,35-/m1/s1
InChIKeyYSMMERZHLJADJD-NWNYMGESSA-N
XLogP2.55
TPSA182.81 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 52.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea (CID 10283365) is 1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea is O=C(NCc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)NC1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea?
The InChIKey is YSMMERZHLJADJD-NWNYMGESSA-N. The full InChI is InChI=1S/C36H41N9O5/c46-21-27-31(47)32(48)35(50-27)45-22-40-30-33(38-19-26(23-9-3-1-4-10-23)24-11-5-2-6-12-24)42-28(43-34(30)45)20-39-36(49)41-25-14-17-44(18-15-25)29-13-7-8-16-37-29/h1-13,16,22,25-27,31-32,35,46-48H,14-15,17-21H2,(H,38,42,43)(H2,39,41,49)/t27-,31-,32-,35-/m1/s1.
What are the key properties of 1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea?
1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea has a molecular weight of 679.78 g/mol, XLogP of 2.55, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 10283365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).