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

C28H31FN6 — CID 134327768

IUPAC6-fluoro-N-methyl-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCNC1CCCc2c1ccc(F)c2-c1cc2c(-c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cn1
InChIInChI=1S/C28H31FN6/c1-30-24-5-3-4-21-20(24)10-11-23(29)27(21)25-16-22-26(17-31-25)32-33-28(22)18-6-8-19(9-7-18)35-14-12-34(2)13-15-35/h6-11,16-17,24,30H,3-5,12-15H2,1-2H3,(H,32,33)
InChIKeySVXZUJUNMWRVOW-UHFFFAOYSA-N
MW470.60 g/mol
LogP4.78
Rot. Bonds4

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

6-fluoro-N-methyl-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 134327768) has the molecular formula C28H31FN6 and a molecular weight of 470.60 g/mol. Its IUPAC name is 6-fluoro-N-methyl-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name6-fluoro-N-methyl-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID134327768
Molecular FormulaC28H31FN6
Molecular Weight470.60 g/mol
Exact Mass470.26
IUPAC Name6-fluoro-N-methyl-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCNC1CCCc2c1ccc(F)c2-c1cc2c(-c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cn1
InChIInChI=1S/C28H31FN6/c1-30-24-5-3-4-21-20(24)10-11-23(29)27(21)25-16-22-26(17-31-25)32-33-28(22)18-6-8-19(9-7-18)35-14-12-34(2)13-15-35/h6-11,16-17,24,30H,3-5,12-15H2,1-2H3,(H,32,33)
InChIKeySVXZUJUNMWRVOW-UHFFFAOYSA-N
XLogP4.78
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-methyl-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of 6-fluoro-N-methyl-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 134327768) is 6-fluoro-N-methyl-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for 6-fluoro-N-methyl-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for 6-fluoro-N-methyl-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-1-amine is CNC1CCCc2c1ccc(F)c2-c1cc2c(-c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cn1.
What is the InChIKey of 6-fluoro-N-methyl-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is SVXZUJUNMWRVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6/c1-30-24-5-3-4-21-20(24)10-11-23(29)27(21)25-16-22-26(17-31-25)32-33-28(22)18-6-8-19(9-7-18)35-14-12-34(2)13-15-35/h6-11,16-17,24,30H,3-5,12-15H2,1-2H3,(H,32,33).
What are the key properties of 6-fluoro-N-methyl-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-1-amine?
6-fluoro-N-methyl-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 470.60 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-methyl-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 134327768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).