6,8-difluoro-N-methyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-2-amine

C28H30F2N6 — CID 134328012

IUPAC6,8-difluoro-N-methyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCNC1CCc2cc(F)c(-c3cc4c(-c5ccc(N6CCN(C)CC6)cc5)n[nH]c4cn3)c(F)c2C1
InChIInChI=1S/C28H30F2N6/c1-31-19-6-3-18-13-23(29)26(27(30)21(18)14-19)24-15-22-25(16-32-24)33-34-28(22)17-4-7-20(8-5-17)36-11-9-35(2)10-12-36/h4-5,7-8,13,15-16,19,31H,3,6,9-12,14H2,1-2H3,(H,33,34)
InChIKeyBJEHKTQETXOMSA-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.40
Rot. Bonds4

About 6,8-difluoro-N-methyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-2-amine

6,8-difluoro-N-methyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 134328012) has the molecular formula C28H30F2N6 and a molecular weight of 488.59 g/mol. Its IUPAC name is 6,8-difluoro-N-methyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name6,8-difluoro-N-methyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID134328012
Molecular FormulaC28H30F2N6
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name6,8-difluoro-N-methyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCNC1CCc2cc(F)c(-c3cc4c(-c5ccc(N6CCN(C)CC6)cc5)n[nH]c4cn3)c(F)c2C1
InChIInChI=1S/C28H30F2N6/c1-31-19-6-3-18-13-23(29)26(27(30)21(18)14-19)24-15-22-25(16-32-24)33-34-28(22)17-4-7-20(8-5-17)36-11-9-35(2)10-12-36/h4-5,7-8,13,15-16,19,31H,3,6,9-12,14H2,1-2H3,(H,33,34)
InChIKeyBJEHKTQETXOMSA-UHFFFAOYSA-N
XLogP4.40
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6,8-difluoro-N-methyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-N-methyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of 6,8-difluoro-N-methyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-2-amine (CID 134328012) is 6,8-difluoro-N-methyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for 6,8-difluoro-N-methyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for 6,8-difluoro-N-methyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-2-amine is CNC1CCc2cc(F)c(-c3cc4c(-c5ccc(N6CCN(C)CC6)cc5)n[nH]c4cn3)c(F)c2C1.
What is the InChIKey of 6,8-difluoro-N-methyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is BJEHKTQETXOMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6/c1-31-19-6-3-18-13-23(29)26(27(30)21(18)14-19)24-15-22-25(16-32-24)33-34-28(22)17-4-7-20(8-5-17)36-11-9-35(2)10-12-36/h4-5,7-8,13,15-16,19,31H,3,6,9-12,14H2,1-2H3,(H,33,34).
What are the key properties of 6,8-difluoro-N-methyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-2-amine?
6,8-difluoro-N-methyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 488.59 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-N-methyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 134328012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).