1-[[2-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one

C18H20N6O — CID 32803812

IUPAC1-[[2-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
SMILESCn1ncc2c(NCc3ccccc3CN3CCCC3=O)ncnc21
InChIInChI=1S/C18H20N6O/c1-23-18-15(10-22-23)17(20-12-21-18)19-9-13-5-2-3-6-14(13)11-24-8-4-7-16(24)25/h2-3,5-6,10,12H,4,7-9,11H2,1H3,(H,19,20,21)
InChIKeyCITWDUBLPCWHCA-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.10
Rot. Bonds5

About 1-[[2-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one

1-[[2-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 32803812) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-[[2-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[2-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
PubChem CID32803812
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name1-[[2-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
SMILESCn1ncc2c(NCc3ccccc3CN3CCCC3=O)ncnc21
InChIInChI=1S/C18H20N6O/c1-23-18-15(10-22-23)17(20-12-21-18)19-9-13-5-2-3-6-14(13)11-24-8-4-7-16(24)25/h2-3,5-6,10,12H,4,7-9,11H2,1H3,(H,19,20,21)
InChIKeyCITWDUBLPCWHCA-UHFFFAOYSA-N
XLogP2.10
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[2-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[2-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one (CID 32803812) is 1-[[2-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[2-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[2-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one is Cn1ncc2c(NCc3ccccc3CN3CCCC3=O)ncnc21.
What is the InChIKey of 1-[[2-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is CITWDUBLPCWHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-23-18-15(10-22-23)17(20-12-21-18)19-9-13-5-2-3-6-14(13)11-24-8-4-7-16(24)25/h2-3,5-6,10,12H,4,7-9,11H2,1H3,(H,19,20,21).
What are the key properties of 1-[[2-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one?
1-[[2-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 336.40 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 32803812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).