9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;methyl formate

C23H27N9O2 — CID 144626908

IUPAC9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;methyl formate
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(c4ccccn4)C3)ncnc21.COC=O
InChIInChI=1S/C21H23N9.C2H4O2/c1-3-30-20(15-10-23-14(2)24-11-15)28-18-19(25-13-26-21(18)30)27-16-7-9-29(12-16)17-6-4-5-8-22-17;1-4-2-3/h4-6,8,10-11,13,16H,3,7,9,12H2,1-2H3,(H,25,26,27);2H,1H3/t16-;/m0./s1
InChIKeyOXYZIZPOXZQFSI-NTISSMGPSA-N
MW461.53 g/mol
LogP2.49
Rot. Bonds6

About 9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;methyl formate

9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;methyl formate (PubChem CID 144626908) has the molecular formula C23H27N9O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;methyl formate.

Molecular Properties

Compound Name9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;methyl formate
PubChem CID144626908
Molecular FormulaC23H27N9O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;methyl formate
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(c4ccccn4)C3)ncnc21.COC=O
InChIInChI=1S/C21H23N9.C2H4O2/c1-3-30-20(15-10-23-14(2)24-11-15)28-18-19(25-13-26-21(18)30)27-16-7-9-29(12-16)17-6-4-5-8-22-17;1-4-2-3/h4-6,8,10-11,13,16H,3,7,9,12H2,1-2H3,(H,25,26,27);2H,1H3/t16-;/m0./s1
InChIKeyOXYZIZPOXZQFSI-NTISSMGPSA-N
XLogP2.49
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;methyl formate 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 9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;methyl formate?
The IUPAC name of 9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;methyl formate (CID 144626908) is 9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;methyl formate.
What is the SMILES notation for 9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;methyl formate?
The canonical SMILES for 9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;methyl formate is CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(c4ccccn4)C3)ncnc21.COC=O.
What is the InChIKey of 9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;methyl formate?
The InChIKey is OXYZIZPOXZQFSI-NTISSMGPSA-N. The full InChI is InChI=1S/C21H23N9.C2H4O2/c1-3-30-20(15-10-23-14(2)24-11-15)28-18-19(25-13-26-21(18)30)27-16-7-9-29(12-16)17-6-4-5-8-22-17;1-4-2-3/h4-6,8,10-11,13,16H,3,7,9,12H2,1-2H3,(H,25,26,27);2H,1H3/t16-;/m0./s1.
What are the key properties of 9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;methyl formate?
9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;methyl formate has a molecular weight of 461.53 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]purin-6-amine;methyl formate is sourced from PubChem (CID 144626908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).