N-[[3-[7-(2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine

C28H31FN4OS — CID 173004528

IUPACN-[[3-[7-(2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine
SMILESCC(CN1CCN(C)CC1)NCc1cccc(-c2cc3nccc(Oc4ccccc4F)c3s2)c1
InChIInChI=1S/C28H31FN4OS/c1-20(19-33-14-12-32(2)13-15-33)31-18-21-6-5-7-22(16-21)27-17-24-28(35-27)26(10-11-30-24)34-25-9-4-3-8-23(25)29/h3-11,16-17,20,31H,12-15,18-19H2,1-2H3
InChIKeyFKJNAXFBVXCGBE-UHFFFAOYSA-N
MW490.65 g/mol
LogP5.62
Rot. Bonds8

About N-[[3-[7-(2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine

N-[[3-[7-(2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine (PubChem CID 173004528) has the molecular formula C28H31FN4OS and a molecular weight of 490.65 g/mol. Its IUPAC name is N-[[3-[7-(2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine.

Molecular Properties

Compound NameN-[[3-[7-(2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine
PubChem CID173004528
Molecular FormulaC28H31FN4OS
Molecular Weight490.65 g/mol
Exact Mass490.22
IUPAC NameN-[[3-[7-(2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine
SMILESCC(CN1CCN(C)CC1)NCc1cccc(-c2cc3nccc(Oc4ccccc4F)c3s2)c1
InChIInChI=1S/C28H31FN4OS/c1-20(19-33-14-12-32(2)13-15-33)31-18-21-6-5-7-22(16-21)27-17-24-28(35-27)26(10-11-30-24)34-25-9-4-3-8-23(25)29/h3-11,16-17,20,31H,12-15,18-19H2,1-2H3
InChIKeyFKJNAXFBVXCGBE-UHFFFAOYSA-N
XLogP5.62
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[7-(2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine?
The IUPAC name of N-[[3-[7-(2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine (CID 173004528) is N-[[3-[7-(2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine.
What is the SMILES notation for N-[[3-[7-(2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine?
The canonical SMILES for N-[[3-[7-(2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine is CC(CN1CCN(C)CC1)NCc1cccc(-c2cc3nccc(Oc4ccccc4F)c3s2)c1.
What is the InChIKey of N-[[3-[7-(2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine?
The InChIKey is FKJNAXFBVXCGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4OS/c1-20(19-33-14-12-32(2)13-15-33)31-18-21-6-5-7-22(16-21)27-17-24-28(35-27)26(10-11-30-24)34-25-9-4-3-8-23(25)29/h3-11,16-17,20,31H,12-15,18-19H2,1-2H3.
What are the key properties of N-[[3-[7-(2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine?
N-[[3-[7-(2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine has a molecular weight of 490.65 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[7-(2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine is sourced from PubChem (CID 173004528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).