[4-[3-phenyl-5-[(pyridin-4-ylmethylamino)methyl]-1,6-naphthyridin-2-yl]phenyl]methanamine;trihydrochloride

C28H28Cl3N5 — CID 173038240

IUPAC[4-[3-phenyl-5-[(pyridin-4-ylmethylamino)methyl]-1,6-naphthyridin-2-yl]phenyl]methanamine;trihydrochloride
SMILESCl.Cl.Cl.NCc1ccc(-c2nc3ccnc(CNCc4ccncc4)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C28H25N5.3ClH/c29-17-20-6-8-23(9-7-20)28-24(22-4-2-1-3-5-22)16-25-26(33-28)12-15-32-27(25)19-31-18-21-10-13-30-14-11-21;;;/h1-16,31H,17-19,29H2;3*1H
InChIKeyZWRQNZHHBVHIEV-UHFFFAOYSA-N
MW540.93 g/mol
LogP6.37
Rot. Bonds7

About [4-[3-phenyl-5-[(pyridin-4-ylmethylamino)methyl]-1,6-naphthyridin-2-yl]phenyl]methanamine;trihydrochloride

[4-[3-phenyl-5-[(pyridin-4-ylmethylamino)methyl]-1,6-naphthyridin-2-yl]phenyl]methanamine;trihydrochloride (PubChem CID 173038240) has the molecular formula C28H28Cl3N5 and a molecular weight of 540.93 g/mol. Its IUPAC name is [4-[3-phenyl-5-[(pyridin-4-ylmethylamino)methyl]-1,6-naphthyridin-2-yl]phenyl]methanamine;trihydrochloride.

Molecular Properties

Compound Name[4-[3-phenyl-5-[(pyridin-4-ylmethylamino)methyl]-1,6-naphthyridin-2-yl]phenyl]methanamine;trihydrochloride
PubChem CID173038240
Molecular FormulaC28H28Cl3N5
Molecular Weight540.93 g/mol
Exact Mass539.14
IUPAC Name[4-[3-phenyl-5-[(pyridin-4-ylmethylamino)methyl]-1,6-naphthyridin-2-yl]phenyl]methanamine;trihydrochloride
SMILESCl.Cl.Cl.NCc1ccc(-c2nc3ccnc(CNCc4ccncc4)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C28H25N5.3ClH/c29-17-20-6-8-23(9-7-20)28-24(22-4-2-1-3-5-22)16-25-26(33-28)12-15-32-27(25)19-31-18-21-10-13-30-14-11-21;;;/h1-16,31H,17-19,29H2;3*1H
InChIKeyZWRQNZHHBVHIEV-UHFFFAOYSA-N
XLogP6.37
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.93
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-phenyl-5-[(pyridin-4-ylmethylamino)methyl]-1,6-naphthyridin-2-yl]phenyl]methanamine;trihydrochloride?
The IUPAC name of [4-[3-phenyl-5-[(pyridin-4-ylmethylamino)methyl]-1,6-naphthyridin-2-yl]phenyl]methanamine;trihydrochloride (CID 173038240) is [4-[3-phenyl-5-[(pyridin-4-ylmethylamino)methyl]-1,6-naphthyridin-2-yl]phenyl]methanamine;trihydrochloride.
What is the SMILES notation for [4-[3-phenyl-5-[(pyridin-4-ylmethylamino)methyl]-1,6-naphthyridin-2-yl]phenyl]methanamine;trihydrochloride?
The canonical SMILES for [4-[3-phenyl-5-[(pyridin-4-ylmethylamino)methyl]-1,6-naphthyridin-2-yl]phenyl]methanamine;trihydrochloride is Cl.Cl.Cl.NCc1ccc(-c2nc3ccnc(CNCc4ccncc4)c3cc2-c2ccccc2)cc1.
What is the InChIKey of [4-[3-phenyl-5-[(pyridin-4-ylmethylamino)methyl]-1,6-naphthyridin-2-yl]phenyl]methanamine;trihydrochloride?
The InChIKey is ZWRQNZHHBVHIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5.3ClH/c29-17-20-6-8-23(9-7-20)28-24(22-4-2-1-3-5-22)16-25-26(33-28)12-15-32-27(25)19-31-18-21-10-13-30-14-11-21;;;/h1-16,31H,17-19,29H2;3*1H.
What are the key properties of [4-[3-phenyl-5-[(pyridin-4-ylmethylamino)methyl]-1,6-naphthyridin-2-yl]phenyl]methanamine;trihydrochloride?
[4-[3-phenyl-5-[(pyridin-4-ylmethylamino)methyl]-1,6-naphthyridin-2-yl]phenyl]methanamine;trihydrochloride has a molecular weight of 540.93 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-phenyl-5-[(pyridin-4-ylmethylamino)methyl]-1,6-naphthyridin-2-yl]phenyl]methanamine;trihydrochloride is sourced from PubChem (CID 173038240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).