8,9-dicyclopropyl-N-(1-methylsulfanylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

C21H28N6S — CID 155261982

IUPAC8,9-dicyclopropyl-N-(1-methylsulfanylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
SMILESCSN1CCC(Nc2ncc3c(n2)-c2c(nn(C4CC4)c2C2CC2)CC3)CC1
InChIInChI=1S/C21H28N6S/c1-28-26-10-8-15(9-11-26)23-21-22-12-14-4-7-17-18(19(14)24-21)20(13-2-3-13)27(25-17)16-5-6-16/h12-13,15-16H,2-11H2,1H3,(H,22,23,24)
InChIKeyQZPXOZBYMGMOJK-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.81
Rot. Bonds5

About 8,9-dicyclopropyl-N-(1-methylsulfanylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

8,9-dicyclopropyl-N-(1-methylsulfanylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (PubChem CID 155261982) has the molecular formula C21H28N6S and a molecular weight of 396.56 g/mol. Its IUPAC name is 8,9-dicyclopropyl-N-(1-methylsulfanylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

Molecular Properties

Compound Name8,9-dicyclopropyl-N-(1-methylsulfanylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
PubChem CID155261982
Molecular FormulaC21H28N6S
Molecular Weight396.56 g/mol
Exact Mass396.21
IUPAC Name8,9-dicyclopropyl-N-(1-methylsulfanylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
SMILESCSN1CCC(Nc2ncc3c(n2)-c2c(nn(C4CC4)c2C2CC2)CC3)CC1
InChIInChI=1S/C21H28N6S/c1-28-26-10-8-15(9-11-26)23-21-22-12-14-4-7-17-18(19(14)24-21)20(13-2-3-13)27(25-17)16-5-6-16/h12-13,15-16H,2-11H2,1H3,(H,22,23,24)
InChIKeyQZPXOZBYMGMOJK-UHFFFAOYSA-N
XLogP3.81
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,9-dicyclopropyl-N-(1-methylsulfanylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
The IUPAC name of 8,9-dicyclopropyl-N-(1-methylsulfanylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (CID 155261982) is 8,9-dicyclopropyl-N-(1-methylsulfanylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.
What is the SMILES notation for 8,9-dicyclopropyl-N-(1-methylsulfanylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
The canonical SMILES for 8,9-dicyclopropyl-N-(1-methylsulfanylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is CSN1CCC(Nc2ncc3c(n2)-c2c(nn(C4CC4)c2C2CC2)CC3)CC1.
What is the InChIKey of 8,9-dicyclopropyl-N-(1-methylsulfanylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
The InChIKey is QZPXOZBYMGMOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6S/c1-28-26-10-8-15(9-11-26)23-21-22-12-14-4-7-17-18(19(14)24-21)20(13-2-3-13)27(25-17)16-5-6-16/h12-13,15-16H,2-11H2,1H3,(H,22,23,24).
What are the key properties of 8,9-dicyclopropyl-N-(1-methylsulfanylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
8,9-dicyclopropyl-N-(1-methylsulfanylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine has a molecular weight of 396.56 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dicyclopropyl-N-(1-methylsulfanylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is sourced from PubChem (CID 155261982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).