2-methyl-4-[(9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-yl)amino]-1H-pyrazol-5-one

C16H22N8O — CID 135128806

IUPAC2-methyl-4-[(9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-yl)amino]-1H-pyrazol-5-one
SMILESCC(C)n1cnc2c(Nc3cn(C)[nH]c3=O)nc(N3CCCC3)nc21
InChIInChI=1S/C16H22N8O/c1-10(2)24-9-17-12-13(18-11-8-22(3)21-15(11)25)19-16(20-14(12)24)23-6-4-5-7-23/h8-10H,4-7H2,1-3H3,(H,21,25)(H,18,19,20)
InChIKeyCLSZFBGLDNWXGU-UHFFFAOYSA-N
MW342.41 g/mol
LogP1.78
Rot. Bonds4

About 2-methyl-4-[(9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-yl)amino]-1H-pyrazol-5-one

2-methyl-4-[(9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-yl)amino]-1H-pyrazol-5-one (PubChem CID 135128806) has the molecular formula C16H22N8O and a molecular weight of 342.41 g/mol. Its IUPAC name is 2-methyl-4-[(9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-yl)amino]-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-methyl-4-[(9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-yl)amino]-1H-pyrazol-5-one
PubChem CID135128806
Molecular FormulaC16H22N8O
Molecular Weight342.41 g/mol
Exact Mass342.19
IUPAC Name2-methyl-4-[(9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-yl)amino]-1H-pyrazol-5-one
SMILESCC(C)n1cnc2c(Nc3cn(C)[nH]c3=O)nc(N3CCCC3)nc21
InChIInChI=1S/C16H22N8O/c1-10(2)24-9-17-12-13(18-11-8-22(3)21-15(11)25)19-16(20-14(12)24)23-6-4-5-7-23/h8-10H,4-7H2,1-3H3,(H,21,25)(H,18,19,20)
InChIKeyCLSZFBGLDNWXGU-UHFFFAOYSA-N
XLogP1.78
TPSA96.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-yl)amino]-1H-pyrazol-5-one?
The IUPAC name of 2-methyl-4-[(9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-yl)amino]-1H-pyrazol-5-one (CID 135128806) is 2-methyl-4-[(9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-yl)amino]-1H-pyrazol-5-one.
What is the SMILES notation for 2-methyl-4-[(9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-yl)amino]-1H-pyrazol-5-one?
The canonical SMILES for 2-methyl-4-[(9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-yl)amino]-1H-pyrazol-5-one is CC(C)n1cnc2c(Nc3cn(C)[nH]c3=O)nc(N3CCCC3)nc21.
What is the InChIKey of 2-methyl-4-[(9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-yl)amino]-1H-pyrazol-5-one?
The InChIKey is CLSZFBGLDNWXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8O/c1-10(2)24-9-17-12-13(18-11-8-22(3)21-15(11)25)19-16(20-14(12)24)23-6-4-5-7-23/h8-10H,4-7H2,1-3H3,(H,21,25)(H,18,19,20).
What are the key properties of 2-methyl-4-[(9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-yl)amino]-1H-pyrazol-5-one?
2-methyl-4-[(9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-yl)amino]-1H-pyrazol-5-one has a molecular weight of 342.41 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-yl)amino]-1H-pyrazol-5-one is sourced from PubChem (CID 135128806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).