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

C27H29FN6 — CID 134328046

IUPAC6-fluoro-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCN1CCN(c2ccc(-c3n[nH]c4cnc(-c5c(F)ccc6c5CCCC6N)cc34)cc2)CC1
InChIInChI=1S/C27H29FN6/c1-33-11-13-34(14-12-33)18-7-5-17(6-8-18)27-21-15-24(30-16-25(21)31-32-27)26-20-3-2-4-23(29)19(20)9-10-22(26)28/h5-10,15-16,23H,2-4,11-14,29H2,1H3,(H,31,32)
InChIKeyXXCFEGITVSPVLH-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.52
Rot. Bonds3

About 6-fluoro-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-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 134328046) has the molecular formula C27H29FN6 and a molecular weight of 456.57 g/mol. Its IUPAC name is 6-fluoro-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-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID134328046
Molecular FormulaC27H29FN6
Molecular Weight456.57 g/mol
Exact Mass456.24
IUPAC Name6-fluoro-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCN1CCN(c2ccc(-c3n[nH]c4cnc(-c5c(F)ccc6c5CCCC6N)cc34)cc2)CC1
InChIInChI=1S/C27H29FN6/c1-33-11-13-34(14-12-33)18-7-5-17(6-8-18)27-21-15-24(30-16-25(21)31-32-27)26-20-3-2-4-23(29)19(20)9-10-22(26)28/h5-10,15-16,23H,2-4,11-14,29H2,1H3,(H,31,32)
InChIKeyXXCFEGITVSPVLH-UHFFFAOYSA-N
XLogP4.52
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-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-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 134328046) is 6-fluoro-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-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-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-1-amine is CN1CCN(c2ccc(-c3n[nH]c4cnc(-c5c(F)ccc6c5CCCC6N)cc34)cc2)CC1.
What is the InChIKey of 6-fluoro-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 XXCFEGITVSPVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6/c1-33-11-13-34(14-12-33)18-7-5-17(6-8-18)27-21-15-24(30-16-25(21)31-32-27)26-20-3-2-4-23(29)19(20)9-10-22(26)28/h5-10,15-16,23H,2-4,11-14,29H2,1H3,(H,31,32).
What are the key properties of 6-fluoro-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-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 456.57 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-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 134328046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).