6-[(1-tert-butylpyrrolidin-3-yl)methyl]-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine

C21H31N7 — CID 90158580

IUPAC6-[(1-tert-butylpyrrolidin-3-yl)methyl]-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine
SMILESCCn1ncc(-c2nc3c(CC4CCN(C(C)(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H31N7/c1-7-28-14(2)16(11-24-28)19-25-18-17(22-13-23-20(18)26(19)6)10-15-8-9-27(12-15)21(3,4)5/h11,13,15H,7-10,12H2,1-6H3
InChIKeyNBCGHTDXDGKJQV-UHFFFAOYSA-N
MW381.53 g/mol
LogP3.22
Rot. Bonds4

About 6-[(1-tert-butylpyrrolidin-3-yl)methyl]-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine

6-[(1-tert-butylpyrrolidin-3-yl)methyl]-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine (PubChem CID 90158580) has the molecular formula C21H31N7 and a molecular weight of 381.53 g/mol. Its IUPAC name is 6-[(1-tert-butylpyrrolidin-3-yl)methyl]-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine.

Molecular Properties

Compound Name6-[(1-tert-butylpyrrolidin-3-yl)methyl]-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine
PubChem CID90158580
Molecular FormulaC21H31N7
Molecular Weight381.53 g/mol
Exact Mass381.26
IUPAC Name6-[(1-tert-butylpyrrolidin-3-yl)methyl]-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine
SMILESCCn1ncc(-c2nc3c(CC4CCN(C(C)(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H31N7/c1-7-28-14(2)16(11-24-28)19-25-18-17(22-13-23-20(18)26(19)6)10-15-8-9-27(12-15)21(3,4)5/h11,13,15H,7-10,12H2,1-6H3
InChIKeyNBCGHTDXDGKJQV-UHFFFAOYSA-N
XLogP3.22
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(1-tert-butylpyrrolidin-3-yl)methyl]-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine 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 6-[(1-tert-butylpyrrolidin-3-yl)methyl]-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine?
The IUPAC name of 6-[(1-tert-butylpyrrolidin-3-yl)methyl]-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine (CID 90158580) is 6-[(1-tert-butylpyrrolidin-3-yl)methyl]-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine.
What is the SMILES notation for 6-[(1-tert-butylpyrrolidin-3-yl)methyl]-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine?
The canonical SMILES for 6-[(1-tert-butylpyrrolidin-3-yl)methyl]-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine is CCn1ncc(-c2nc3c(CC4CCN(C(C)(C)C)C4)ncnc3n2C)c1C.
What is the InChIKey of 6-[(1-tert-butylpyrrolidin-3-yl)methyl]-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine?
The InChIKey is NBCGHTDXDGKJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7/c1-7-28-14(2)16(11-24-28)19-25-18-17(22-13-23-20(18)26(19)6)10-15-8-9-27(12-15)21(3,4)5/h11,13,15H,7-10,12H2,1-6H3.
What are the key properties of 6-[(1-tert-butylpyrrolidin-3-yl)methyl]-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine?
6-[(1-tert-butylpyrrolidin-3-yl)methyl]-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine has a molecular weight of 381.53 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-tert-butylpyrrolidin-3-yl)methyl]-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine is sourced from PubChem (CID 90158580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).