4-fluoro-6-N-[[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylmethoxy)-4-pyridinyl]methyl]isoquinoline-1,6-diamine

C23H23FN6O — CID 171362809

IUPAC4-fluoro-6-N-[[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylmethoxy)-4-pyridinyl]methyl]isoquinoline-1,6-diamine
SMILESNc1ncc(F)c2cc(NCc3ccnc(OCC4CCn5ccnc5C4)c3)ccc12
InChIInChI=1S/C23H23FN6O/c24-20-13-29-23(25)18-2-1-17(11-19(18)20)28-12-15-3-5-27-22(10-15)31-14-16-4-7-30-8-6-26-21(30)9-16/h1-3,5-6,8,10-11,13,16,28H,4,7,9,12,14H2,(H2,25,29)
InChIKeyHMMQIOFQLZWHKO-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.80
Rot. Bonds6

About 4-fluoro-6-N-[[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylmethoxy)-4-pyridinyl]methyl]isoquinoline-1,6-diamine

4-fluoro-6-N-[[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylmethoxy)-4-pyridinyl]methyl]isoquinoline-1,6-diamine (PubChem CID 171362809) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-fluoro-6-N-[[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylmethoxy)-4-pyridinyl]methyl]isoquinoline-1,6-diamine.

Molecular Properties

Compound Name4-fluoro-6-N-[[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylmethoxy)-4-pyridinyl]methyl]isoquinoline-1,6-diamine
PubChem CID171362809
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name4-fluoro-6-N-[[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylmethoxy)-4-pyridinyl]methyl]isoquinoline-1,6-diamine
SMILESNc1ncc(F)c2cc(NCc3ccnc(OCC4CCn5ccnc5C4)c3)ccc12
InChIInChI=1S/C23H23FN6O/c24-20-13-29-23(25)18-2-1-17(11-19(18)20)28-12-15-3-5-27-22(10-15)31-14-16-4-7-30-8-6-26-21(30)9-16/h1-3,5-6,8,10-11,13,16,28H,4,7,9,12,14H2,(H2,25,29)
InChIKeyHMMQIOFQLZWHKO-UHFFFAOYSA-N
XLogP3.80
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-fluoro-6-N-[[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylmethoxy)-4-pyridinyl]methyl]isoquinoline-1,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-N-[[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylmethoxy)-4-pyridinyl]methyl]isoquinoline-1,6-diamine?
The IUPAC name of 4-fluoro-6-N-[[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylmethoxy)-4-pyridinyl]methyl]isoquinoline-1,6-diamine (CID 171362809) is 4-fluoro-6-N-[[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylmethoxy)-4-pyridinyl]methyl]isoquinoline-1,6-diamine.
What is the SMILES notation for 4-fluoro-6-N-[[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylmethoxy)-4-pyridinyl]methyl]isoquinoline-1,6-diamine?
The canonical SMILES for 4-fluoro-6-N-[[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylmethoxy)-4-pyridinyl]methyl]isoquinoline-1,6-diamine is Nc1ncc(F)c2cc(NCc3ccnc(OCC4CCn5ccnc5C4)c3)ccc12.
What is the InChIKey of 4-fluoro-6-N-[[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylmethoxy)-4-pyridinyl]methyl]isoquinoline-1,6-diamine?
The InChIKey is HMMQIOFQLZWHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c24-20-13-29-23(25)18-2-1-17(11-19(18)20)28-12-15-3-5-27-22(10-15)31-14-16-4-7-30-8-6-26-21(30)9-16/h1-3,5-6,8,10-11,13,16,28H,4,7,9,12,14H2,(H2,25,29).
What are the key properties of 4-fluoro-6-N-[[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylmethoxy)-4-pyridinyl]methyl]isoquinoline-1,6-diamine?
4-fluoro-6-N-[[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylmethoxy)-4-pyridinyl]methyl]isoquinoline-1,6-diamine has a molecular weight of 418.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-N-[[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylmethoxy)-4-pyridinyl]methyl]isoquinoline-1,6-diamine is sourced from PubChem (CID 171362809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).