4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine

C23H26N8S — CID 134474243

IUPAC4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine
SMILESCC1(N)CCN(c2cnc3c(N4CCCc5c(-c6nccs6)cccc54)n[nH]c3n2)CC1
InChIInChI=1S/C23H26N8S/c1-23(24)7-11-30(12-8-23)18-14-26-19-20(27-18)28-29-21(19)31-10-3-5-15-16(4-2-6-17(15)31)22-25-9-13-32-22/h2,4,6,9,13-14H,3,5,7-8,10-12,24H2,1H3,(H,27,28,29)
InChIKeyQAWSZBOWJALQRM-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.88
Rot. Bonds3

About 4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine

4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine (PubChem CID 134474243) has the molecular formula C23H26N8S and a molecular weight of 446.58 g/mol. Its IUPAC name is 4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine.

Molecular Properties

Compound Name4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine
PubChem CID134474243
Molecular FormulaC23H26N8S
Molecular Weight446.58 g/mol
Exact Mass446.20
IUPAC Name4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine
SMILESCC1(N)CCN(c2cnc3c(N4CCCc5c(-c6nccs6)cccc54)n[nH]c3n2)CC1
InChIInChI=1S/C23H26N8S/c1-23(24)7-11-30(12-8-23)18-14-26-19-20(27-18)28-29-21(19)31-10-3-5-15-16(4-2-6-17(15)31)22-25-9-13-32-22/h2,4,6,9,13-14H,3,5,7-8,10-12,24H2,1H3,(H,27,28,29)
InChIKeyQAWSZBOWJALQRM-UHFFFAOYSA-N
XLogP3.88
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine?
The IUPAC name of 4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine (CID 134474243) is 4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine.
What is the SMILES notation for 4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine?
The canonical SMILES for 4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine is CC1(N)CCN(c2cnc3c(N4CCCc5c(-c6nccs6)cccc54)n[nH]c3n2)CC1.
What is the InChIKey of 4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine?
The InChIKey is QAWSZBOWJALQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8S/c1-23(24)7-11-30(12-8-23)18-14-26-19-20(27-18)28-29-21(19)31-10-3-5-15-16(4-2-6-17(15)31)22-25-9-13-32-22/h2,4,6,9,13-14H,3,5,7-8,10-12,24H2,1H3,(H,27,28,29).
What are the key properties of 4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine?
4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine has a molecular weight of 446.58 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine is sourced from PubChem (CID 134474243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).