N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)-7H-purine-2-carboxamide

C32H39N7O5 — CID 90951907

IUPACN-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)-7H-purine-2-carboxamide
SMILESO=C(c1nc(NCC(c2ccccc2)c2ccccc2)c2[nH]cnc2n1)N(CCN1CCCCC1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C32H39N7O5/c40-19-24-26(41)27(42)32(44-24)39(17-16-38-14-8-3-9-15-38)31(43)30-36-28(25-29(37-30)35-20-34-25)33-18-23(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-2,4-7,10-13,20,23-24,26-27,32,40-42H,3,8-9,14-19H2,(H2,33,34,35,36,37)/t24-,26-,27-,32-/m1/s1
InChIKeyHHLULHHYCOZPGP-YVIFWTNJSA-N
MW601.71 g/mol
LogP1.96
Rot. Bonds11

About N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)-7H-purine-2-carboxamide

N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)-7H-purine-2-carboxamide (PubChem CID 90951907) has the molecular formula C32H39N7O5 and a molecular weight of 601.71 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)-7H-purine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)-7H-purine-2-carboxamide
PubChem CID90951907
Molecular FormulaC32H39N7O5
Molecular Weight601.71 g/mol
Exact Mass601.30
IUPAC NameN-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)-7H-purine-2-carboxamide
SMILESO=C(c1nc(NCC(c2ccccc2)c2ccccc2)c2[nH]cnc2n1)N(CCN1CCCCC1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C32H39N7O5/c40-19-24-26(41)27(42)32(44-24)39(17-16-38-14-8-3-9-15-38)31(43)30-36-28(25-29(37-30)35-20-34-25)33-18-23(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-2,4-7,10-13,20,23-24,26-27,32,40-42H,3,8-9,14-19H2,(H2,33,34,35,36,37)/t24-,26-,27-,32-/m1/s1
InChIKeyHHLULHHYCOZPGP-YVIFWTNJSA-N
XLogP1.96
TPSA159.96 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.71
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)-7H-purine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)-7H-purine-2-carboxamide?
The IUPAC name of N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)-7H-purine-2-carboxamide (CID 90951907) is N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)-7H-purine-2-carboxamide.
What is the SMILES notation for N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)-7H-purine-2-carboxamide?
The canonical SMILES for N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)-7H-purine-2-carboxamide is O=C(c1nc(NCC(c2ccccc2)c2ccccc2)c2[nH]cnc2n1)N(CCN1CCCCC1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)-7H-purine-2-carboxamide?
The InChIKey is HHLULHHYCOZPGP-YVIFWTNJSA-N. The full InChI is InChI=1S/C32H39N7O5/c40-19-24-26(41)27(42)32(44-24)39(17-16-38-14-8-3-9-15-38)31(43)30-36-28(25-29(37-30)35-20-34-25)33-18-23(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-2,4-7,10-13,20,23-24,26-27,32,40-42H,3,8-9,14-19H2,(H2,33,34,35,36,37)/t24-,26-,27-,32-/m1/s1.
What are the key properties of N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)-7H-purine-2-carboxamide?
N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)-7H-purine-2-carboxamide has a molecular weight of 601.71 g/mol, XLogP of 1.96, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)-7H-purine-2-carboxamide is sourced from PubChem (CID 90951907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).