4-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-(2-methylpropyl)pyrrolidin-2-one

C20H28N8O — CID 90158408

IUPAC4-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-(2-methylpropyl)pyrrolidin-2-one
SMILESCCn1ncc(-c2nc3c(NC4CC(=O)N(CC(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C20H28N8O/c1-6-28-13(4)15(8-23-28)19-25-17-18(21-11-22-20(17)26(19)5)24-14-7-16(29)27(10-14)9-12(2)3/h8,11-12,14H,6-7,9-10H2,1-5H3,(H,21,22,24)
InChIKeyCBJZJWGYMFLHTH-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.22
Rot. Bonds6

About 4-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-(2-methylpropyl)pyrrolidin-2-one

4-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-(2-methylpropyl)pyrrolidin-2-one (PubChem CID 90158408) has the molecular formula C20H28N8O and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-(2-methylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-(2-methylpropyl)pyrrolidin-2-one
PubChem CID90158408
Molecular FormulaC20H28N8O
Molecular Weight396.50 g/mol
Exact Mass396.24
IUPAC Name4-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-(2-methylpropyl)pyrrolidin-2-one
SMILESCCn1ncc(-c2nc3c(NC4CC(=O)N(CC(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C20H28N8O/c1-6-28-13(4)15(8-23-28)19-25-17-18(21-11-22-20(17)26(19)5)24-14-7-16(29)27(10-14)9-12(2)3/h8,11-12,14H,6-7,9-10H2,1-5H3,(H,21,22,24)
InChIKeyCBJZJWGYMFLHTH-UHFFFAOYSA-N
XLogP2.22
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-(2-methylpropyl)pyrrolidin-2-one?
The IUPAC name of 4-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-(2-methylpropyl)pyrrolidin-2-one (CID 90158408) is 4-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-(2-methylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-(2-methylpropyl)pyrrolidin-2-one?
The canonical SMILES for 4-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-(2-methylpropyl)pyrrolidin-2-one is CCn1ncc(-c2nc3c(NC4CC(=O)N(CC(C)C)C4)ncnc3n2C)c1C.
What is the InChIKey of 4-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-(2-methylpropyl)pyrrolidin-2-one?
The InChIKey is CBJZJWGYMFLHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O/c1-6-28-13(4)15(8-23-28)19-25-17-18(21-11-22-20(17)26(19)5)24-14-7-16(29)27(10-14)9-12(2)3/h8,11-12,14H,6-7,9-10H2,1-5H3,(H,21,22,24).
What are the key properties of 4-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-(2-methylpropyl)pyrrolidin-2-one?
4-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-(2-methylpropyl)pyrrolidin-2-one has a molecular weight of 396.50 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-(2-methylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 90158408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).