3-[(6-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-1-propylpyrazolo[3,4-d]pyrimidin-4-amine

C16H20ClN5 — CID 143251197

IUPAC3-[(6-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-1-propylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCn1nc(CC2=CC=CC(C)C2Cl)c2c(N)ncnc21
InChIInChI=1S/C16H20ClN5/c1-3-7-22-16-13(15(18)19-9-20-16)12(21-22)8-11-6-4-5-10(2)14(11)17/h4-6,9-10,14H,3,7-8H2,1-2H3,(H2,18,19,20)
InChIKeyRMWSJMOKFRDWRZ-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.10
Rot. Bonds4

About 3-[(6-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-1-propylpyrazolo[3,4-d]pyrimidin-4-amine

3-[(6-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-1-propylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 143251197) has the molecular formula C16H20ClN5 and a molecular weight of 317.82 g/mol. Its IUPAC name is 3-[(6-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-1-propylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[(6-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-1-propylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID143251197
Molecular FormulaC16H20ClN5
Molecular Weight317.82 g/mol
Exact Mass317.14
IUPAC Name3-[(6-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-1-propylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCn1nc(CC2=CC=CC(C)C2Cl)c2c(N)ncnc21
InChIInChI=1S/C16H20ClN5/c1-3-7-22-16-13(15(18)19-9-20-16)12(21-22)8-11-6-4-5-10(2)14(11)17/h4-6,9-10,14H,3,7-8H2,1-2H3,(H2,18,19,20)
InChIKeyRMWSJMOKFRDWRZ-UHFFFAOYSA-N
XLogP3.10
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 159423289
5-(4-amino-1-propylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 154677705
3-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 57350721
3-ethyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 57350625
3-ethyl-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 123186043
3-(2-fluoro-4-phenoxyphenyl)-1-propylpyrazolo[3,4-d]pyrimidin-4-amine
CID 141348836
4-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-ol
CID 91560998
3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)propan-1-ol
CID 58269140
3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24866636
1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 70686735
1-cyclopentyl-3-[(6-methyl-2-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 56944275
5-ethyl-6-[(1-propylimidazol-2-yl)methyl]pyrimidin-4-amine
CID 79738670

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-1-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[(6-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-1-propylpyrazolo[3,4-d]pyrimidin-4-amine (CID 143251197) is 3-[(6-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-1-propylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[(6-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-1-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[(6-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-1-propylpyrazolo[3,4-d]pyrimidin-4-amine is CCCn1nc(CC2=CC=CC(C)C2Cl)c2c(N)ncnc21.
What is the InChIKey of 3-[(6-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-1-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RMWSJMOKFRDWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5/c1-3-7-22-16-13(15(18)19-9-20-16)12(21-22)8-11-6-4-5-10(2)14(11)17/h4-6,9-10,14H,3,7-8H2,1-2H3,(H2,18,19,20).
What are the key properties of 3-[(6-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-1-propylpyrazolo[3,4-d]pyrimidin-4-amine?
3-[(6-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-1-propylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 317.82 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-1-propylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 143251197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).