4-chloro-1-methyl-6-(pentoxymethyl)pyrazolo[5,4-d]pyrimidine

C12H17ClN4O — CID 63220809

IUPAC4-chloro-1-methyl-6-(pentoxymethyl)pyrazolo[5,4-d]pyrimidine
SMILESCCCCCOCc1nc(Cl)c2cnn(C)c2n1
InChIInChI=1S/C12H17ClN4O/c1-3-4-5-6-18-8-10-15-11(13)9-7-14-17(2)12(9)16-10/h7H,3-6,8H2,1-2H3
InChIKeyCSQQRCITWCVDGB-UHFFFAOYSA-N
MW268.75 g/mol
LogP2.72
Rot. Bonds6

About 4-chloro-1-methyl-6-(pentoxymethyl)pyrazolo[5,4-d]pyrimidine

4-chloro-1-methyl-6-(pentoxymethyl)pyrazolo[5,4-d]pyrimidine (PubChem CID 63220809) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 4-chloro-1-methyl-6-(pentoxymethyl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-1-methyl-6-(pentoxymethyl)pyrazolo[5,4-d]pyrimidine
PubChem CID63220809
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name4-chloro-1-methyl-6-(pentoxymethyl)pyrazolo[5,4-d]pyrimidine
SMILESCCCCCOCc1nc(Cl)c2cnn(C)c2n1
InChIInChI=1S/C12H17ClN4O/c1-3-4-5-6-18-8-10-15-11(13)9-7-14-17(2)12(9)16-10/h7H,3-6,8H2,1-2H3
InChIKeyCSQQRCITWCVDGB-UHFFFAOYSA-N
XLogP2.72
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-methyl-6-(prop-2-enoxymethyl)pyrazolo[5,4-d]pyrimidine
CID 63221030
N-butyl-N-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]butan-1-amine
CID 63220644
4-chloro-1-methyl-6-[(4-methylcyclohexyl)oxymethyl]pyrazolo[5,4-d]pyrimidine
CID 63220849
4-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 63221035
4-chloro-6-[(3-chlorophenyl)methoxymethyl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 65124658
N-ethyl-1-methyl-6-(propoxymethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 63221381
4-chloro-2-(octoxymethyl)thieno[2,3-d]pyrimidine
CID 62188659
4-chloro-6-[(3,4-dichlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 63221169
4-chloro-6-[(4-iodophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 63221164
1-methyl-6-(4-methylpentoxymethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 63220877
N-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 63220141
4-chloro-6-[(3-chlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 63221073

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-6-(pentoxymethyl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-chloro-1-methyl-6-(pentoxymethyl)pyrazolo[5,4-d]pyrimidine (CID 63220809) is 4-chloro-1-methyl-6-(pentoxymethyl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-1-methyl-6-(pentoxymethyl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-chloro-1-methyl-6-(pentoxymethyl)pyrazolo[5,4-d]pyrimidine is CCCCCOCc1nc(Cl)c2cnn(C)c2n1.
What is the InChIKey of 4-chloro-1-methyl-6-(pentoxymethyl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is CSQQRCITWCVDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-3-4-5-6-18-8-10-15-11(13)9-7-14-17(2)12(9)16-10/h7H,3-6,8H2,1-2H3.
What are the key properties of 4-chloro-1-methyl-6-(pentoxymethyl)pyrazolo[5,4-d]pyrimidine?
4-chloro-1-methyl-6-(pentoxymethyl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 268.75 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-6-(pentoxymethyl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 63220809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).