(3R)-1-[6-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-9-(3-fluorophenyl)purin-2-yl]pyrrolidin-3-ol

C23H20ClFN8O — CID 70679336

IUPAC(3R)-1-[6-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-9-(3-fluorophenyl)purin-2-yl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(c2nc(NCc3nc4ccc(Cl)cc4[nH]3)c3ncn(-c4cccc(F)c4)c3n2)C1
InChIInChI=1S/C23H20ClFN8O/c24-13-4-5-17-18(8-13)29-19(28-17)10-26-21-20-22(31-23(30-21)32-7-6-16(34)11-32)33(12-27-20)15-3-1-2-14(25)9-15/h1-5,8-9,12,16,34H,6-7,10-11H2,(H,28,29)(H,26,30,31)/t16-/m1/s1
InChIKeyWLIAASSAMZZSAO-MRXNPFEDSA-N
MW478.92 g/mol
LogP3.67
Rot. Bonds5

About (3R)-1-[6-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-9-(3-fluorophenyl)purin-2-yl]pyrrolidin-3-ol

(3R)-1-[6-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-9-(3-fluorophenyl)purin-2-yl]pyrrolidin-3-ol (PubChem CID 70679336) has the molecular formula C23H20ClFN8O and a molecular weight of 478.92 g/mol. Its IUPAC name is (3R)-1-[6-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-9-(3-fluorophenyl)purin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[6-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-9-(3-fluorophenyl)purin-2-yl]pyrrolidin-3-ol
PubChem CID70679336
Molecular FormulaC23H20ClFN8O
Molecular Weight478.92 g/mol
Exact Mass478.14
IUPAC Name(3R)-1-[6-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-9-(3-fluorophenyl)purin-2-yl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(c2nc(NCc3nc4ccc(Cl)cc4[nH]3)c3ncn(-c4cccc(F)c4)c3n2)C1
InChIInChI=1S/C23H20ClFN8O/c24-13-4-5-17-18(8-13)29-19(28-17)10-26-21-20-22(31-23(30-21)32-7-6-16(34)11-32)33(12-27-20)15-3-1-2-14(25)9-15/h1-5,8-9,12,16,34H,6-7,10-11H2,(H,28,29)(H,26,30,31)/t16-/m1/s1
InChIKeyWLIAASSAMZZSAO-MRXNPFEDSA-N
XLogP3.67
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.92
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-9-(3-fluorophenyl)purin-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[6-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-9-(3-fluorophenyl)purin-2-yl]pyrrolidin-3-ol (CID 70679336) is (3R)-1-[6-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-9-(3-fluorophenyl)purin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[6-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-9-(3-fluorophenyl)purin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[6-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-9-(3-fluorophenyl)purin-2-yl]pyrrolidin-3-ol is O[C@@H]1CCN(c2nc(NCc3nc4ccc(Cl)cc4[nH]3)c3ncn(-c4cccc(F)c4)c3n2)C1.
What is the InChIKey of (3R)-1-[6-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-9-(3-fluorophenyl)purin-2-yl]pyrrolidin-3-ol?
The InChIKey is WLIAASSAMZZSAO-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H20ClFN8O/c24-13-4-5-17-18(8-13)29-19(28-17)10-26-21-20-22(31-23(30-21)32-7-6-16(34)11-32)33(12-27-20)15-3-1-2-14(25)9-15/h1-5,8-9,12,16,34H,6-7,10-11H2,(H,28,29)(H,26,30,31)/t16-/m1/s1.
What are the key properties of (3R)-1-[6-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-9-(3-fluorophenyl)purin-2-yl]pyrrolidin-3-ol?
(3R)-1-[6-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-9-(3-fluorophenyl)purin-2-yl]pyrrolidin-3-ol has a molecular weight of 478.92 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-9-(3-fluorophenyl)purin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 70679336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).