[1-[3-[5-(3,4-difluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine

C27H29F2N7 — CID 134473761

IUPAC[1-[3-[5-(3,4-difluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine
SMILESCC1(CN)CCN(c2cnc3c(N4CCCc5c(-c6ccc(F)c(F)c6)cccc54)n[nH]c3n2)CC1
InChIInChI=1S/C27H29F2N7/c1-27(16-30)9-12-35(13-10-27)23-15-31-24-25(32-23)33-34-26(24)36-11-3-5-19-18(4-2-6-22(19)36)17-7-8-20(28)21(29)14-17/h2,4,6-8,14-15H,3,5,9-13,16,30H2,1H3,(H,32,33,34)
InChIKeySNQAIXSZYBAOAI-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.95
Rot. Bonds4

About [1-[3-[5-(3,4-difluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine

[1-[3-[5-(3,4-difluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine (PubChem CID 134473761) has the molecular formula C27H29F2N7 and a molecular weight of 489.57 g/mol. Its IUPAC name is [1-[3-[5-(3,4-difluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[3-[5-(3,4-difluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine
PubChem CID134473761
Molecular FormulaC27H29F2N7
Molecular Weight489.57 g/mol
Exact Mass489.25
IUPAC Name[1-[3-[5-(3,4-difluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine
SMILESCC1(CN)CCN(c2cnc3c(N4CCCc5c(-c6ccc(F)c(F)c6)cccc54)n[nH]c3n2)CC1
InChIInChI=1S/C27H29F2N7/c1-27(16-30)9-12-35(13-10-27)23-15-31-24-25(32-23)33-34-26(24)36-11-3-5-19-18(4-2-6-22(19)36)17-7-8-20(28)21(29)14-17/h2,4,6-8,14-15H,3,5,9-13,16,30H2,1H3,(H,32,33,34)
InChIKeySNQAIXSZYBAOAI-UHFFFAOYSA-N
XLogP4.95
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[5-(3,4-difluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine?
The IUPAC name of [1-[3-[5-(3,4-difluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine (CID 134473761) is [1-[3-[5-(3,4-difluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine.
What is the SMILES notation for [1-[3-[5-(3,4-difluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine?
The canonical SMILES for [1-[3-[5-(3,4-difluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine is CC1(CN)CCN(c2cnc3c(N4CCCc5c(-c6ccc(F)c(F)c6)cccc54)n[nH]c3n2)CC1.
What is the InChIKey of [1-[3-[5-(3,4-difluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine?
The InChIKey is SNQAIXSZYBAOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7/c1-27(16-30)9-12-35(13-10-27)23-15-31-24-25(32-23)33-34-26(24)36-11-3-5-19-18(4-2-6-22(19)36)17-7-8-20(28)21(29)14-17/h2,4,6-8,14-15H,3,5,9-13,16,30H2,1H3,(H,32,33,34).
What are the key properties of [1-[3-[5-(3,4-difluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine?
[1-[3-[5-(3,4-difluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine has a molecular weight of 489.57 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[5-(3,4-difluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine is sourced from PubChem (CID 134473761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).