N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide

C30H34Cl2N8O5 — CID 66629757

IUPACN-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
SMILESN[C@@H]1CCN(c2nc(NCC(O)(c3ccc(Cl)cc3)c3ccc(Cl)cc3)c3ncn([C@@H]4C[C@H](NC(=O)CO)[C@@H](O)[C@H]4O)c3n2)C1
InChIInChI=1S/C30H34Cl2N8O5/c31-18-5-1-16(2-6-18)30(45,17-3-7-19(32)8-4-17)14-34-27-24-28(38-29(37-27)39-10-9-20(33)12-39)40(15-35-24)22-11-21(25(43)26(22)44)36-23(42)13-41/h1-8,15,20-22,25-26,41,43-45H,9-14,33H2,(H,36,42)(H,34,37,38)/t20-,21+,22-,25-,26+/m1/s1
InChIKeyHBFNINALSLZYGV-ZDLRPUJNSA-N
MW657.56 g/mol
LogP1.16
Rot. Bonds9

About N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide

N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (PubChem CID 66629757) has the molecular formula C30H34Cl2N8O5 and a molecular weight of 657.56 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
PubChem CID66629757
Molecular FormulaC30H34Cl2N8O5
Molecular Weight657.56 g/mol
Exact Mass656.20
IUPAC NameN-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
SMILESN[C@@H]1CCN(c2nc(NCC(O)(c3ccc(Cl)cc3)c3ccc(Cl)cc3)c3ncn([C@@H]4C[C@H](NC(=O)CO)[C@@H](O)[C@H]4O)c3n2)C1
InChIInChI=1S/C30H34Cl2N8O5/c31-18-5-1-16(2-6-18)30(45,17-3-7-19(32)8-4-17)14-34-27-24-28(38-29(37-27)39-10-9-20(33)12-39)40(15-35-24)22-11-21(25(43)26(22)44)36-23(42)13-41/h1-8,15,20-22,25-26,41,43-45H,9-14,33H2,(H,36,42)(H,34,37,38)/t20-,21+,22-,25-,26+/m1/s1
InChIKeyHBFNINALSLZYGV-ZDLRPUJNSA-N
XLogP1.16
TPSA194.91 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.56
LogP ≤ 51.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]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-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (CID 66629757) is N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide is N[C@@H]1CCN(c2nc(NCC(O)(c3ccc(Cl)cc3)c3ccc(Cl)cc3)c3ncn([C@@H]4C[C@H](NC(=O)CO)[C@@H](O)[C@H]4O)c3n2)C1.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The InChIKey is HBFNINALSLZYGV-ZDLRPUJNSA-N. The full InChI is InChI=1S/C30H34Cl2N8O5/c31-18-5-1-16(2-6-18)30(45,17-3-7-19(32)8-4-17)14-34-27-24-28(38-29(37-27)39-10-9-20(33)12-39)40(15-35-24)22-11-21(25(43)26(22)44)36-23(42)13-41/h1-8,15,20-22,25-26,41,43-45H,9-14,33H2,(H,36,42)(H,34,37,38)/t20-,21+,22-,25-,26+/m1/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide has a molecular weight of 657.56 g/mol, XLogP of 1.16, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide is sourced from PubChem (CID 66629757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).