(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(1-phenylethyl)pyrrolidine-1-carboxamide

C25H30N8O2 — CID 118565171

IUPAC(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(1-phenylethyl)pyrrolidine-1-carboxamide
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)NC(C)c5ccccc5)C4)ncnc3n2C)c1C
InChIInChI=1S/C25H30N8O2/c1-5-33-17(3)20(13-28-33)22-30-21-23(31(22)4)26-15-27-24(21)35-19-11-12-32(14-19)25(34)29-16(2)18-9-7-6-8-10-18/h6-10,13,15-16,19H,5,11-12,14H2,1-4H3,(H,29,34)/t16?,19-/m0/s1
InChIKeyAFHHRDWMKIVLGO-CVMIBEPCSA-N
MW474.57 g/mol
LogP3.48
Rot. Bonds6

About (3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(1-phenylethyl)pyrrolidine-1-carboxamide

(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(1-phenylethyl)pyrrolidine-1-carboxamide (PubChem CID 118565171) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is (3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(1-phenylethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(1-phenylethyl)pyrrolidine-1-carboxamide
PubChem CID118565171
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(1-phenylethyl)pyrrolidine-1-carboxamide
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)NC(C)c5ccccc5)C4)ncnc3n2C)c1C
InChIInChI=1S/C25H30N8O2/c1-5-33-17(3)20(13-28-33)22-30-21-23(31(22)4)26-15-27-24(21)35-19-11-12-32(14-19)25(34)29-16(2)18-9-7-6-8-10-18/h6-10,13,15-16,19H,5,11-12,14H2,1-4H3,(H,29,34)/t16?,19-/m0/s1
InChIKeyAFHHRDWMKIVLGO-CVMIBEPCSA-N
XLogP3.48
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(1-phenylethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(1-phenylethyl)pyrrolidine-1-carboxamide (CID 118565171) is (3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(1-phenylethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(1-phenylethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(1-phenylethyl)pyrrolidine-1-carboxamide is CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)NC(C)c5ccccc5)C4)ncnc3n2C)c1C.
What is the InChIKey of (3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(1-phenylethyl)pyrrolidine-1-carboxamide?
The InChIKey is AFHHRDWMKIVLGO-CVMIBEPCSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-5-33-17(3)20(13-28-33)22-30-21-23(31(22)4)26-15-27-24(21)35-19-11-12-32(14-19)25(34)29-16(2)18-9-7-6-8-10-18/h6-10,13,15-16,19H,5,11-12,14H2,1-4H3,(H,29,34)/t16?,19-/m0/s1.
What are the key properties of (3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(1-phenylethyl)pyrrolidine-1-carboxamide?
(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(1-phenylethyl)pyrrolidine-1-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(1-phenylethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 118565171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).