4-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-2-methyl-1,4-oxazepane

C13H18ClN5O — CID 63220480

IUPAC4-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-2-methyl-1,4-oxazepane
SMILESCC1CN(Cc2nc(Cl)c3cnn(C)c3n2)CCCO1
InChIInChI=1S/C13H18ClN5O/c1-9-7-19(4-3-5-20-9)8-11-16-12(14)10-6-15-18(2)13(10)17-11/h6,9H,3-5,7-8H2,1-2H3
InChIKeyMFKNBWKNBPHMBH-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.63
Rot. Bonds2

About 4-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-2-methyl-1,4-oxazepane

4-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-2-methyl-1,4-oxazepane (PubChem CID 63220480) has the molecular formula C13H18ClN5O and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-2-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-2-methyl-1,4-oxazepane
PubChem CID63220480
Molecular FormulaC13H18ClN5O
Molecular Weight295.77 g/mol
Exact Mass295.12
IUPAC Name4-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-2-methyl-1,4-oxazepane
SMILESCC1CN(Cc2nc(Cl)c3cnn(C)c3n2)CCCO1
InChIInChI=1S/C13H18ClN5O/c1-9-7-19(4-3-5-20-9)8-11-16-12(14)10-6-15-18(2)13(10)17-11/h6,9H,3-5,7-8H2,1-2H3
InChIKeyMFKNBWKNBPHMBH-UHFFFAOYSA-N
XLogP1.63
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-2-methyl-1,4-oxazepane 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 4-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-2-methyl-1,4-oxazepane?
The IUPAC name of 4-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-2-methyl-1,4-oxazepane (CID 63220480) is 4-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-2-methyl-1,4-oxazepane.
What is the SMILES notation for 4-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-2-methyl-1,4-oxazepane?
The canonical SMILES for 4-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-2-methyl-1,4-oxazepane is CC1CN(Cc2nc(Cl)c3cnn(C)c3n2)CCCO1.
What is the InChIKey of 4-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-2-methyl-1,4-oxazepane?
The InChIKey is MFKNBWKNBPHMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O/c1-9-7-19(4-3-5-20-9)8-11-16-12(14)10-6-15-18(2)13(10)17-11/h6,9H,3-5,7-8H2,1-2H3.
What are the key properties of 4-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-2-methyl-1,4-oxazepane?
4-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-2-methyl-1,4-oxazepane has a molecular weight of 295.77 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-2-methyl-1,4-oxazepane is sourced from PubChem (CID 63220480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).