(3R)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one

C29H31ClN6O3 — CID 171791725

IUPAC(3R)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one
SMILESC[C@@H]1C(=O)NCCN1CCOc1ccc(-c2nc3c(OC4(C)CC4)ncnc3n2Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C29H31ClN6O3/c1-19-27(37)31-12-13-35(19)14-15-38-21-8-9-22(23(30)16-21)25-34-24-26(36(25)17-20-6-4-3-5-7-20)32-18-33-28(24)39-29(2)10-11-29/h3-9,16,18-19H,10-15,17H2,1-2H3,(H,31,37)/t19-/m1/s1
InChIKeyIRBHXDWAPWLWMK-LJQANCHMSA-N
MW547.06 g/mol
LogP4.33
Rot. Bonds9

About (3R)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one

(3R)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one (PubChem CID 171791725) has the molecular formula C29H31ClN6O3 and a molecular weight of 547.06 g/mol. Its IUPAC name is (3R)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one
PubChem CID171791725
Molecular FormulaC29H31ClN6O3
Molecular Weight547.06 g/mol
Exact Mass546.21
IUPAC Name(3R)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one
SMILESC[C@@H]1C(=O)NCCN1CCOc1ccc(-c2nc3c(OC4(C)CC4)ncnc3n2Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C29H31ClN6O3/c1-19-27(37)31-12-13-35(19)14-15-38-21-8-9-22(23(30)16-21)25-34-24-26(36(25)17-20-6-4-3-5-7-20)32-18-33-28(24)39-29(2)10-11-29/h3-9,16,18-19H,10-15,17H2,1-2H3,(H,31,37)/t19-/m1/s1
InChIKeyIRBHXDWAPWLWMK-LJQANCHMSA-N
XLogP4.33
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.06
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one?
The IUPAC name of (3R)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one (CID 171791725) is (3R)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3R)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3R)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one is C[C@@H]1C(=O)NCCN1CCOc1ccc(-c2nc3c(OC4(C)CC4)ncnc3n2Cc2ccccc2)c(Cl)c1.
What is the InChIKey of (3R)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one?
The InChIKey is IRBHXDWAPWLWMK-LJQANCHMSA-N. The full InChI is InChI=1S/C29H31ClN6O3/c1-19-27(37)31-12-13-35(19)14-15-38-21-8-9-22(23(30)16-21)25-34-24-26(36(25)17-20-6-4-3-5-7-20)32-18-33-28(24)39-29(2)10-11-29/h3-9,16,18-19H,10-15,17H2,1-2H3,(H,31,37)/t19-/m1/s1.
What are the key properties of (3R)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one?
(3R)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one has a molecular weight of 547.06 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 171791725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).