2-[9-cyclopropyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5,6-dihydropyrazolo[3,4-h]quinazolin-8-yl]ethanol

C20H28N6O2S — CID 155261906

IUPAC2-[9-cyclopropyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5,6-dihydropyrazolo[3,4-h]quinazolin-8-yl]ethanol
SMILESCS(=O)N1CCC(Nc2ncc3c(n2)-c2c(nn(CCO)c2C2CC2)CC3)CC1
InChIInChI=1S/C20H28N6O2S/c1-29(28)25-8-6-15(7-9-25)22-20-21-12-14-4-5-16-17(18(14)23-20)19(13-2-3-13)26(24-16)10-11-27/h12-13,15,27H,2-11H2,1H3,(H,21,22,23)
InChIKeyKQXMZBUDQRSVFQ-UHFFFAOYSA-N
MW416.55 g/mol
LogP1.48
Rot. Bonds6

About 2-[9-cyclopropyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5,6-dihydropyrazolo[3,4-h]quinazolin-8-yl]ethanol

2-[9-cyclopropyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5,6-dihydropyrazolo[3,4-h]quinazolin-8-yl]ethanol (PubChem CID 155261906) has the molecular formula C20H28N6O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-[9-cyclopropyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5,6-dihydropyrazolo[3,4-h]quinazolin-8-yl]ethanol.

Molecular Properties

Compound Name2-[9-cyclopropyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5,6-dihydropyrazolo[3,4-h]quinazolin-8-yl]ethanol
PubChem CID155261906
Molecular FormulaC20H28N6O2S
Molecular Weight416.55 g/mol
Exact Mass416.20
IUPAC Name2-[9-cyclopropyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5,6-dihydropyrazolo[3,4-h]quinazolin-8-yl]ethanol
SMILESCS(=O)N1CCC(Nc2ncc3c(n2)-c2c(nn(CCO)c2C2CC2)CC3)CC1
InChIInChI=1S/C20H28N6O2S/c1-29(28)25-8-6-15(7-9-25)22-20-21-12-14-4-5-16-17(18(14)23-20)19(13-2-3-13)26(24-16)10-11-27/h12-13,15,27H,2-11H2,1H3,(H,21,22,23)
InChIKeyKQXMZBUDQRSVFQ-UHFFFAOYSA-N
XLogP1.48
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[9-cyclopropyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5,6-dihydropyrazolo[3,4-h]quinazolin-8-yl]ethanol?
The IUPAC name of 2-[9-cyclopropyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5,6-dihydropyrazolo[3,4-h]quinazolin-8-yl]ethanol (CID 155261906) is 2-[9-cyclopropyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5,6-dihydropyrazolo[3,4-h]quinazolin-8-yl]ethanol.
What is the SMILES notation for 2-[9-cyclopropyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5,6-dihydropyrazolo[3,4-h]quinazolin-8-yl]ethanol?
The canonical SMILES for 2-[9-cyclopropyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5,6-dihydropyrazolo[3,4-h]quinazolin-8-yl]ethanol is CS(=O)N1CCC(Nc2ncc3c(n2)-c2c(nn(CCO)c2C2CC2)CC3)CC1.
What is the InChIKey of 2-[9-cyclopropyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5,6-dihydropyrazolo[3,4-h]quinazolin-8-yl]ethanol?
The InChIKey is KQXMZBUDQRSVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2S/c1-29(28)25-8-6-15(7-9-25)22-20-21-12-14-4-5-16-17(18(14)23-20)19(13-2-3-13)26(24-16)10-11-27/h12-13,15,27H,2-11H2,1H3,(H,21,22,23).
What are the key properties of 2-[9-cyclopropyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5,6-dihydropyrazolo[3,4-h]quinazolin-8-yl]ethanol?
2-[9-cyclopropyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5,6-dihydropyrazolo[3,4-h]quinazolin-8-yl]ethanol has a molecular weight of 416.55 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-cyclopropyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5,6-dihydropyrazolo[3,4-h]quinazolin-8-yl]ethanol is sourced from PubChem (CID 155261906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).