1-[(4-aminocyclohexyl)methyl]-N-pentyl-3-phenylpyrazolo[3,4-d]pyrimidin-6-amine

C23H32N6 — CID 70692345

IUPAC1-[(4-aminocyclohexyl)methyl]-N-pentyl-3-phenylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCCCCNc1ncc2c(-c3ccccc3)nn(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C23H32N6/c1-2-3-7-14-25-23-26-15-20-21(18-8-5-4-6-9-18)28-29(22(20)27-23)16-17-10-12-19(24)13-11-17/h4-6,8-9,15,17,19H,2-3,7,10-14,16,24H2,1H3,(H,25,26,27)
InChIKeyJZBDNDJNPAVSSE-UHFFFAOYSA-N
MW392.55 g/mol
LogP4.61
Rot. Bonds8

About 1-[(4-aminocyclohexyl)methyl]-N-pentyl-3-phenylpyrazolo[3,4-d]pyrimidin-6-amine

1-[(4-aminocyclohexyl)methyl]-N-pentyl-3-phenylpyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 70692345) has the molecular formula C23H32N6 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-[(4-aminocyclohexyl)methyl]-N-pentyl-3-phenylpyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[(4-aminocyclohexyl)methyl]-N-pentyl-3-phenylpyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID70692345
Molecular FormulaC23H32N6
Molecular Weight392.55 g/mol
Exact Mass392.27
IUPAC Name1-[(4-aminocyclohexyl)methyl]-N-pentyl-3-phenylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCCCCNc1ncc2c(-c3ccccc3)nn(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C23H32N6/c1-2-3-7-14-25-23-26-15-20-21(18-8-5-4-6-9-18)28-29(22(20)27-23)16-17-10-12-19(24)13-11-17/h4-6,8-9,15,17,19H,2-3,7,10-14,16,24H2,1H3,(H,25,26,27)
InChIKeyJZBDNDJNPAVSSE-UHFFFAOYSA-N
XLogP4.61
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminocyclohexyl)methyl]-N-pentyl-3-phenylpyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[(4-aminocyclohexyl)methyl]-N-pentyl-3-phenylpyrazolo[3,4-d]pyrimidin-6-amine (CID 70692345) is 1-[(4-aminocyclohexyl)methyl]-N-pentyl-3-phenylpyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[(4-aminocyclohexyl)methyl]-N-pentyl-3-phenylpyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[(4-aminocyclohexyl)methyl]-N-pentyl-3-phenylpyrazolo[3,4-d]pyrimidin-6-amine is CCCCCNc1ncc2c(-c3ccccc3)nn(CC3CCC(N)CC3)c2n1.
What is the InChIKey of 1-[(4-aminocyclohexyl)methyl]-N-pentyl-3-phenylpyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is JZBDNDJNPAVSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6/c1-2-3-7-14-25-23-26-15-20-21(18-8-5-4-6-9-18)28-29(22(20)27-23)16-17-10-12-19(24)13-11-17/h4-6,8-9,15,17,19H,2-3,7,10-14,16,24H2,1H3,(H,25,26,27).
What are the key properties of 1-[(4-aminocyclohexyl)methyl]-N-pentyl-3-phenylpyrazolo[3,4-d]pyrimidin-6-amine?
1-[(4-aminocyclohexyl)methyl]-N-pentyl-3-phenylpyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 392.55 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminocyclohexyl)methyl]-N-pentyl-3-phenylpyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 70692345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).