N-[4-[6-(2,2-diphenylethylamino)-2-[4-(pyridin-3-ylcarbamoylamino)imidazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide

C35H35N11O5 — CID 66647333

IUPACN-[4-[6-(2,2-diphenylethylamino)-2-[4-(pyridin-3-ylcarbamoylamino)imidazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
SMILESO=C(CO)NC1CC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(-n4cnc(NC(=O)Nc5cccnc5)c4)nc32)C(O)C1O
InChIInChI=1S/C35H35N11O5/c47-18-28(48)41-25-14-26(31(50)30(25)49)46-20-39-29-32(37-16-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22)43-34(44-33(29)46)45-17-27(38-19-45)42-35(51)40-23-12-7-13-36-15-23/h1-13,15,17,19-20,24-26,30-31,47,49-50H,14,16,18H2,(H,41,48)(H,37,43,44)(H2,40,42,51)
InChIKeyDOCLBZDTFKCOHR-UHFFFAOYSA-N
MW689.74 g/mol
LogP2.44
Rot. Bonds11

About N-[4-[6-(2,2-diphenylethylamino)-2-[4-(pyridin-3-ylcarbamoylamino)imidazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide

N-[4-[6-(2,2-diphenylethylamino)-2-[4-(pyridin-3-ylcarbamoylamino)imidazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (PubChem CID 66647333) has the molecular formula C35H35N11O5 and a molecular weight of 689.74 g/mol. Its IUPAC name is N-[4-[6-(2,2-diphenylethylamino)-2-[4-(pyridin-3-ylcarbamoylamino)imidazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[4-[6-(2,2-diphenylethylamino)-2-[4-(pyridin-3-ylcarbamoylamino)imidazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
PubChem CID66647333
Molecular FormulaC35H35N11O5
Molecular Weight689.74 g/mol
Exact Mass689.28
IUPAC NameN-[4-[6-(2,2-diphenylethylamino)-2-[4-(pyridin-3-ylcarbamoylamino)imidazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
SMILESO=C(CO)NC1CC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(-n4cnc(NC(=O)Nc5cccnc5)c4)nc32)C(O)C1O
InChIInChI=1S/C35H35N11O5/c47-18-28(48)41-25-14-26(31(50)30(25)49)46-20-39-29-32(37-16-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22)43-34(44-33(29)46)45-17-27(38-19-45)42-35(51)40-23-12-7-13-36-15-23/h1-13,15,17,19-20,24-26,30-31,47,49-50H,14,16,18H2,(H,41,48)(H,37,43,44)(H2,40,42,51)
InChIKeyDOCLBZDTFKCOHR-UHFFFAOYSA-N
XLogP2.44
TPSA217.26 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.74
LogP ≤ 52.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze N-[4-[6-(2,2-diphenylethylamino)-2-[4-(pyridin-3-ylcarbamoylamino)imidazol-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-[4-[6-(2,2-diphenylethylamino)-2-[4-(pyridin-3-ylcarbamoylamino)imidazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The IUPAC name of N-[4-[6-(2,2-diphenylethylamino)-2-[4-(pyridin-3-ylcarbamoylamino)imidazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (CID 66647333) is N-[4-[6-(2,2-diphenylethylamino)-2-[4-(pyridin-3-ylcarbamoylamino)imidazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[4-[6-(2,2-diphenylethylamino)-2-[4-(pyridin-3-ylcarbamoylamino)imidazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The canonical SMILES for N-[4-[6-(2,2-diphenylethylamino)-2-[4-(pyridin-3-ylcarbamoylamino)imidazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide is O=C(CO)NC1CC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(-n4cnc(NC(=O)Nc5cccnc5)c4)nc32)C(O)C1O.
What is the InChIKey of N-[4-[6-(2,2-diphenylethylamino)-2-[4-(pyridin-3-ylcarbamoylamino)imidazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The InChIKey is DOCLBZDTFKCOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N11O5/c47-18-28(48)41-25-14-26(31(50)30(25)49)46-20-39-29-32(37-16-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22)43-34(44-33(29)46)45-17-27(38-19-45)42-35(51)40-23-12-7-13-36-15-23/h1-13,15,17,19-20,24-26,30-31,47,49-50H,14,16,18H2,(H,41,48)(H,37,43,44)(H2,40,42,51).
What are the key properties of N-[4-[6-(2,2-diphenylethylamino)-2-[4-(pyridin-3-ylcarbamoylamino)imidazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
N-[4-[6-(2,2-diphenylethylamino)-2-[4-(pyridin-3-ylcarbamoylamino)imidazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide has a molecular weight of 689.74 g/mol, XLogP of 2.44, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(2,2-diphenylethylamino)-2-[4-(pyridin-3-ylcarbamoylamino)imidazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide is sourced from PubChem (CID 66647333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).