6-[[1-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-pyridinyl]ethenylamino]methyl]isoquinolin-1-amine

C29H31FN6 — CID 144790367

IUPAC6-[[1-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-pyridinyl]ethenylamino]methyl]isoquinolin-1-amine
SMILESC=C(NCc1ccc2c(N)nccc2c1)c1cncc(CN2CCN(Cc3ccccc3F)CC2)c1
InChIInChI=1S/C29H31FN6/c1-21(34-17-22-6-7-27-24(14-22)8-9-33-29(27)31)26-15-23(16-32-18-26)19-35-10-12-36(13-11-35)20-25-4-2-3-5-28(25)30/h2-9,14-16,18,34H,1,10-13,17,19-20H2,(H2,31,33)
InChIKeyHFVFSLWCDKAJEY-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.43
Rot. Bonds8

About 6-[[1-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-pyridinyl]ethenylamino]methyl]isoquinolin-1-amine

6-[[1-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-pyridinyl]ethenylamino]methyl]isoquinolin-1-amine (PubChem CID 144790367) has the molecular formula C29H31FN6 and a molecular weight of 482.61 g/mol. Its IUPAC name is 6-[[1-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-pyridinyl]ethenylamino]methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name6-[[1-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-pyridinyl]ethenylamino]methyl]isoquinolin-1-amine
PubChem CID144790367
Molecular FormulaC29H31FN6
Molecular Weight482.61 g/mol
Exact Mass482.26
IUPAC Name6-[[1-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-pyridinyl]ethenylamino]methyl]isoquinolin-1-amine
SMILESC=C(NCc1ccc2c(N)nccc2c1)c1cncc(CN2CCN(Cc3ccccc3F)CC2)c1
InChIInChI=1S/C29H31FN6/c1-21(34-17-22-6-7-27-24(14-22)8-9-33-29(27)31)26-15-23(16-32-18-26)19-35-10-12-36(13-11-35)20-25-4-2-3-5-28(25)30/h2-9,14-16,18,34H,1,10-13,17,19-20H2,(H2,31,33)
InChIKeyHFVFSLWCDKAJEY-UHFFFAOYSA-N
XLogP4.43
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-pyridinyl]ethenylamino]methyl]isoquinolin-1-amine?
The IUPAC name of 6-[[1-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-pyridinyl]ethenylamino]methyl]isoquinolin-1-amine (CID 144790367) is 6-[[1-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-pyridinyl]ethenylamino]methyl]isoquinolin-1-amine.
What is the SMILES notation for 6-[[1-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-pyridinyl]ethenylamino]methyl]isoquinolin-1-amine?
The canonical SMILES for 6-[[1-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-pyridinyl]ethenylamino]methyl]isoquinolin-1-amine is C=C(NCc1ccc2c(N)nccc2c1)c1cncc(CN2CCN(Cc3ccccc3F)CC2)c1.
What is the InChIKey of 6-[[1-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-pyridinyl]ethenylamino]methyl]isoquinolin-1-amine?
The InChIKey is HFVFSLWCDKAJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6/c1-21(34-17-22-6-7-27-24(14-22)8-9-33-29(27)31)26-15-23(16-32-18-26)19-35-10-12-36(13-11-35)20-25-4-2-3-5-28(25)30/h2-9,14-16,18,34H,1,10-13,17,19-20H2,(H2,31,33).
What are the key properties of 6-[[1-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-pyridinyl]ethenylamino]methyl]isoquinolin-1-amine?
6-[[1-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-pyridinyl]ethenylamino]methyl]isoquinolin-1-amine has a molecular weight of 482.61 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-pyridinyl]ethenylamino]methyl]isoquinolin-1-amine is sourced from PubChem (CID 144790367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).