(2S,3S,4R,5R)-5-[6-amino-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C28H33N9O5 — CID 118734375

IUPAC(2S,3S,4R,5R)-5-[6-amino-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OCc6ccncc6)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H33N9O5/c1-2-31-26(40)23-21(38)22(39)27(42-23)37-16-32-20-24(29)33-28(34-25(20)37)36-13-11-35(12-14-36)18-3-5-19(6-4-18)41-15-17-7-9-30-10-8-17/h3-10,16,21-23,27,38-39H,2,11-15H2,1H3,(H,31,40)(H2,29,33,34)/t21-,22+,23-,27+/m0/s1
InChIKeyKRSDSGUJIIYWTO-NBCVKUGOSA-N
MW575.63 g/mol
LogP0.46
Rot. Bonds8

About (2S,3S,4R,5R)-5-[6-amino-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-amino-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 118734375) has the molecular formula C28H33N9O5 and a molecular weight of 575.63 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-amino-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-amino-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID118734375
Molecular FormulaC28H33N9O5
Molecular Weight575.63 g/mol
Exact Mass575.26
IUPAC Name(2S,3S,4R,5R)-5-[6-amino-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OCc6ccncc6)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H33N9O5/c1-2-31-26(40)23-21(38)22(39)27(42-23)37-16-32-20-24(29)33-28(34-25(20)37)36-13-11-35(12-14-36)18-3-5-19(6-4-18)41-15-17-7-9-30-10-8-17/h3-10,16,21-23,27,38-39H,2,11-15H2,1H3,(H,31,40)(H2,29,33,34)/t21-,22+,23-,27+/m0/s1
InChIKeyKRSDSGUJIIYWTO-NBCVKUGOSA-N
XLogP0.46
TPSA177.01 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-amino-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-amino-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 118734375) is (2S,3S,4R,5R)-5-[6-amino-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-amino-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-amino-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccc(OCc6ccncc6)cc5)CC4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-amino-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is KRSDSGUJIIYWTO-NBCVKUGOSA-N. The full InChI is InChI=1S/C28H33N9O5/c1-2-31-26(40)23-21(38)22(39)27(42-23)37-16-32-20-24(29)33-28(34-25(20)37)36-13-11-35(12-14-36)18-3-5-19(6-4-18)41-15-17-7-9-30-10-8-17/h3-10,16,21-23,27,38-39H,2,11-15H2,1H3,(H,31,40)(H2,29,33,34)/t21-,22+,23-,27+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-amino-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-amino-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 575.63 g/mol, XLogP of 0.46, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-amino-2-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 118734375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).