6-chloro-1-[(4-methylidenecyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C13H16ClN5 — CID 146187702

IUPAC6-chloro-1-[(4-methylidenecyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=C1CCC(Cn2ncc3c(N)nc(Cl)nc32)CC1
InChIInChI=1S/C13H16ClN5/c1-8-2-4-9(5-3-8)7-19-12-10(6-16-19)11(15)17-13(14)18-12/h6,9H,1-5,7H2,(H2,15,17,18)
InChIKeyJCJDTXSXYBSFRL-UHFFFAOYSA-N
MW277.76 g/mol
LogP2.81
Rot. Bonds2

About 6-chloro-1-[(4-methylidenecyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

6-chloro-1-[(4-methylidenecyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 146187702) has the molecular formula C13H16ClN5 and a molecular weight of 277.76 g/mol. Its IUPAC name is 6-chloro-1-[(4-methylidenecyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-1-[(4-methylidenecyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID146187702
Molecular FormulaC13H16ClN5
Molecular Weight277.76 g/mol
Exact Mass277.11
IUPAC Name6-chloro-1-[(4-methylidenecyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=C1CCC(Cn2ncc3c(N)nc(Cl)nc32)CC1
InChIInChI=1S/C13H16ClN5/c1-8-2-4-9(5-3-8)7-19-12-10(6-16-19)11(15)17-13(14)18-12/h6,9H,1-5,7H2,(H2,15,17,18)
InChIKeyJCJDTXSXYBSFRL-UHFFFAOYSA-N
XLogP2.81
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-(cyclopropylmethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine
CID 97181109
1-(cyclopropylmethyl)-4-methoxypyrazolo[5,4-d]pyrimidin-6-amine
CID 167822267
6-chloro-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidine
CID 172599841
1-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 175908437
6-chloro-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidine
CID 58056409
6-(pyridin-4-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 146171834
6-chloro-1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 82460156
[(2S,5R)-5-[(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate
CID 146434906
4-chloro-1-(thiolan-3-ylmethyl)pyrazol-5-amine
CID 107132534
5-methyl-1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-amine
CID 165480206
6-chloro-1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 82460127
6-chloro-1-(4-chloro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 82460182

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(4-methylidenecyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-1-[(4-methylidenecyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 146187702) is 6-chloro-1-[(4-methylidenecyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-1-[(4-methylidenecyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-1-[(4-methylidenecyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is C=C1CCC(Cn2ncc3c(N)nc(Cl)nc32)CC1.
What is the InChIKey of 6-chloro-1-[(4-methylidenecyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JCJDTXSXYBSFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5/c1-8-2-4-9(5-3-8)7-19-12-10(6-16-19)11(15)17-13(14)18-12/h6,9H,1-5,7H2,(H2,15,17,18).
What are the key properties of 6-chloro-1-[(4-methylidenecyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
6-chloro-1-[(4-methylidenecyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 277.76 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(4-methylidenecyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146187702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).