N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-2-ylmethylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide

C36H37N11O7 — CID 66630841

IUPACN-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-2-ylmethylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
SMILESO=C(CO)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(-n4cc(NC(=O)NCc5ccccn5)cn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C36H37N11O7/c48-18-29(51)43-27-13-28(32(53)31(27)52)46-19-40-30-33(38-16-26(20-4-8-24(49)9-5-20)21-6-10-25(50)11-7-21)44-35(45-34(30)46)47-17-23(15-41-47)42-36(54)39-14-22-3-1-2-12-37-22/h1-12,15,17,19,26-28,31-32,48-50,52-53H,13-14,16,18H2,(H,43,51)(H,38,44,45)(H2,39,42,54)/t27-,28+,31+,32-/m0/s1
InChIKeyYLTIECBSTZSPJB-HXUAJKRBSA-N
MW735.76 g/mol
LogP1.53
Rot. Bonds12

About N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-2-ylmethylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide

N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-2-ylmethylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (PubChem CID 66630841) has the molecular formula C36H37N11O7 and a molecular weight of 735.76 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-2-ylmethylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-2-ylmethylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
PubChem CID66630841
Molecular FormulaC36H37N11O7
Molecular Weight735.76 g/mol
Exact Mass735.29
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-2-ylmethylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
SMILESO=C(CO)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(-n4cc(NC(=O)NCc5ccccn5)cn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C36H37N11O7/c48-18-29(51)43-27-13-28(32(53)31(27)52)46-19-40-30-33(38-16-26(20-4-8-24(49)9-5-20)21-6-10-25(50)11-7-21)44-35(45-34(30)46)47-17-23(15-41-47)42-36(54)39-14-22-3-1-2-12-37-22/h1-12,15,17,19,26-28,31-32,48-50,52-53H,13-14,16,18H2,(H,43,51)(H,38,44,45)(H2,39,42,54)/t27-,28+,31+,32-/m0/s1
InChIKeyYLTIECBSTZSPJB-HXUAJKRBSA-N
XLogP1.53
TPSA257.72 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.76
LogP ≤ 51.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-2-ylmethylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-2-ylmethylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-2-ylmethylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (CID 66630841) is N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-2-ylmethylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-2-ylmethylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-2-ylmethylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide is O=C(CO)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(-n4cc(NC(=O)NCc5ccccn5)cn4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-2-ylmethylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The InChIKey is YLTIECBSTZSPJB-HXUAJKRBSA-N. The full InChI is InChI=1S/C36H37N11O7/c48-18-29(51)43-27-13-28(32(53)31(27)52)46-19-40-30-33(38-16-26(20-4-8-24(49)9-5-20)21-6-10-25(50)11-7-21)44-35(45-34(30)46)47-17-23(15-41-47)42-36(54)39-14-22-3-1-2-12-37-22/h1-12,15,17,19,26-28,31-32,48-50,52-53H,13-14,16,18H2,(H,43,51)(H,38,44,45)(H2,39,42,54)/t27-,28+,31+,32-/m0/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-2-ylmethylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-2-ylmethylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide has a molecular weight of 735.76 g/mol, XLogP of 1.53, 12 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-2-ylmethylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide is sourced from PubChem (CID 66630841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).