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

C24H28N8O2 — CID 90166534

IUPAC(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)Nc5cccc(C)c5)C4)ncnc3n2C)c1C
InChIInChI=1S/C24H28N8O2/c1-5-32-16(3)19(12-27-32)21-29-20-22(30(21)4)25-14-26-23(20)34-18-9-10-31(13-18)24(33)28-17-8-6-7-15(2)11-17/h6-8,11-12,14,18H,5,9-10,13H2,1-4H3,(H,28,33)/t18-/m0/s1
InChIKeyOTPRCBUCSLDIJH-SFHVURJKSA-N
MW460.54 g/mol
LogP3.55
Rot. Bonds5

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

(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide (PubChem CID 90166534) has the molecular formula C24H28N8O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is (3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide
PubChem CID90166534
Molecular FormulaC24H28N8O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)Nc5cccc(C)c5)C4)ncnc3n2C)c1C
InChIInChI=1S/C24H28N8O2/c1-5-32-16(3)19(12-27-32)21-29-20-22(30(21)4)25-14-26-23(20)34-18-9-10-31(13-18)24(33)28-17-8-6-7-15(2)11-17/h6-8,11-12,14,18H,5,9-10,13H2,1-4H3,(H,28,33)/t18-/m0/s1
InChIKeyOTPRCBUCSLDIJH-SFHVURJKSA-N
XLogP3.55
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide (CID 90166534) is (3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide is CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)Nc5cccc(C)c5)C4)ncnc3n2C)c1C.
What is the InChIKey of (3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is OTPRCBUCSLDIJH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N8O2/c1-5-32-16(3)19(12-27-32)21-29-20-22(30(21)4)25-14-26-23(20)34-18-9-10-31(13-18)24(33)28-17-8-6-7-15(2)11-17/h6-8,11-12,14,18H,5,9-10,13H2,1-4H3,(H,28,33)/t18-/m0/s1.
What are the key properties of (3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide?
(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 3.55, 5 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-(3-methylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 90166534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).