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

C35H35N11O7 — CID 66630387

IUPACN-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-3-ylcarbamoylamino)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)Nc5cccnc5)cn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H35N11O7/c47-17-28(50)42-26-12-27(31(52)30(26)51)45-18-38-29-32(37-15-25(19-3-7-23(48)8-4-19)20-5-9-24(49)10-6-20)43-34(44-33(29)45)46-16-22(14-39-46)41-35(53)40-21-2-1-11-36-13-21/h1-11,13-14,16,18,25-27,30-31,47-49,51-52H,12,15,17H2,(H,42,50)(H,37,43,44)(H2,40,41,53)/t26-,27+,30+,31-/m0/s1
InChIKeyLRCCKSMMULGTGN-WFFVHEBKSA-N
MW721.74 g/mol
LogP1.85
Rot. Bonds11

About N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-3-ylcarbamoylamino)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-3-ylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (PubChem CID 66630387) has the molecular formula C35H35N11O7 and a molecular weight of 721.74 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-3-ylcarbamoylamino)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-3-ylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
PubChem CID66630387
Molecular FormulaC35H35N11O7
Molecular Weight721.74 g/mol
Exact Mass721.27
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-3-ylcarbamoylamino)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)Nc5cccnc5)cn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H35N11O7/c47-17-28(50)42-26-12-27(31(52)30(26)51)45-18-38-29-32(37-15-25(19-3-7-23(48)8-4-19)20-5-9-24(49)10-6-20)43-34(44-33(29)45)46-16-22(14-39-46)41-35(53)40-21-2-1-11-36-13-21/h1-11,13-14,16,18,25-27,30-31,47-49,51-52H,12,15,17H2,(H,42,50)(H,37,43,44)(H2,40,41,53)/t26-,27+,30+,31-/m0/s1
InChIKeyLRCCKSMMULGTGN-WFFVHEBKSA-N
XLogP1.85
TPSA257.72 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.74
LogP ≤ 51.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

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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-3-ylcarbamoylamino)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-3-ylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (CID 66630387) is N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-3-ylcarbamoylamino)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-3-ylcarbamoylamino)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-3-ylcarbamoylamino)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)Nc5cccnc5)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-3-ylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The InChIKey is LRCCKSMMULGTGN-WFFVHEBKSA-N. The full InChI is InChI=1S/C35H35N11O7/c47-17-28(50)42-26-12-27(31(52)30(26)51)45-18-38-29-32(37-15-25(19-3-7-23(48)8-4-19)20-5-9-24(49)10-6-20)43-34(44-33(29)45)46-16-22(14-39-46)41-35(53)40-21-2-1-11-36-13-21/h1-11,13-14,16,18,25-27,30-31,47-49,51-52H,12,15,17H2,(H,42,50)(H,37,43,44)(H2,40,41,53)/t26-,27+,30+,31-/m0/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-3-ylcarbamoylamino)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-3-ylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide has a molecular weight of 721.74 g/mol, XLogP of 1.85, 11 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-3-ylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide is sourced from PubChem (CID 66630387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).