N-[[3,5-bis[(dipyridin-2-ylamino)methyl]phenyl]methyl]-N-pyridin-2-ylpyridin-2-amine

C39H33N9 — CID 5242730

IUPACN-[[3,5-bis[(dipyridin-2-ylamino)methyl]phenyl]methyl]-N-pyridin-2-ylpyridin-2-amine
SMILESc1ccc(N(Cc2cc(CN(c3ccccn3)c3ccccn3)cc(CN(c3ccccn3)c3ccccn3)c2)c2ccccn2)nc1
InChIInChI=1S/C39H33N9/c1-7-19-40-34(13-1)46(35-14-2-8-20-41-35)28-31-25-32(29-47(36-15-3-9-21-42-36)37-16-4-10-22-43-37)27-33(26-31)30-48(38-17-5-11-23-44-38)39-18-6-12-24-45-39/h1-27H,28-30H2
InChIKeyJDNKNFSVGPXVMO-UHFFFAOYSA-N
MW627.76 g/mol
LogP8.07
Rot. Bonds12

About N-[[3,5-bis[(dipyridin-2-ylamino)methyl]phenyl]methyl]-N-pyridin-2-ylpyridin-2-amine

N-[[3,5-bis[(dipyridin-2-ylamino)methyl]phenyl]methyl]-N-pyridin-2-ylpyridin-2-amine (PubChem CID 5242730) has the molecular formula C39H33N9 and a molecular weight of 627.76 g/mol. Its IUPAC name is N-[[3,5-bis[(dipyridin-2-ylamino)methyl]phenyl]methyl]-N-pyridin-2-ylpyridin-2-amine.

Molecular Properties

Compound NameN-[[3,5-bis[(dipyridin-2-ylamino)methyl]phenyl]methyl]-N-pyridin-2-ylpyridin-2-amine
PubChem CID5242730
Molecular FormulaC39H33N9
Molecular Weight627.76 g/mol
Exact Mass627.29
IUPAC NameN-[[3,5-bis[(dipyridin-2-ylamino)methyl]phenyl]methyl]-N-pyridin-2-ylpyridin-2-amine
SMILESc1ccc(N(Cc2cc(CN(c3ccccn3)c3ccccn3)cc(CN(c3ccccn3)c3ccccn3)c2)c2ccccn2)nc1
InChIInChI=1S/C39H33N9/c1-7-19-40-34(13-1)46(35-14-2-8-20-41-35)28-31-25-32(29-47(36-15-3-9-21-42-36)37-16-4-10-22-43-37)27-33(26-31)30-48(38-17-5-11-23-44-38)39-18-6-12-24-45-39/h1-27H,28-30H2
InChIKeyJDNKNFSVGPXVMO-UHFFFAOYSA-N
XLogP8.07
TPSA87.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.76
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 11524350
1-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-yl]-piperidine-4-carboxylic Acid Piperidin-4-ylamide
CID 46900230
1-(3-Phenyl-cyclohex-3-enylmethyl)-4-pyridin-2-yl-piperazine
CID 9797733
1,3-Bis(2-pyridylaminomethyl)benzene
CID 53913350
2,4,6-Tris(4-pyridyl)-1,3,5-triazine
CID 317666
1-[2-((S)-4-Phenyl-cyclohex-3-enyl)-ethyl]-4-pyridin-2-yl-piperazine
CID 10904165
1-[2-(4-Phenylcyclohex-3-en-1-yl)ethyl]-4-pyridin-2-ylpiperazine
CID 15682881
1-(Pyridin-2-yl)-4-(6-(4-m-tolylpiperazin-1-yl)hexyl)piperazine
CID 11661752
3-(2,2-dipyridin-3-ylethyl)-N-methyl-N-pyridin-3-ylpyridin-2-amine
CID 16662313
1-[5-(4-Fluoro-phenyl)-pyridin-3-ylmethyl]-4-pyridin-2-yl-piperazine
CID 21186138
6-[2-(4-aminopiperidin-1-yl)-4-pyridinyl]-N-(4-methyl-2-pyridinyl)pyridin-2-amine
CID 56949221
N-(4-methyl-2-pyridinyl)-6-(2-piperazin-1-yl-4-pyridinyl)pyridin-2-amine
CID 56949223

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis[(dipyridin-2-ylamino)methyl]phenyl]methyl]-N-pyridin-2-ylpyridin-2-amine?
The IUPAC name of N-[[3,5-bis[(dipyridin-2-ylamino)methyl]phenyl]methyl]-N-pyridin-2-ylpyridin-2-amine (CID 5242730) is N-[[3,5-bis[(dipyridin-2-ylamino)methyl]phenyl]methyl]-N-pyridin-2-ylpyridin-2-amine.
What is the SMILES notation for N-[[3,5-bis[(dipyridin-2-ylamino)methyl]phenyl]methyl]-N-pyridin-2-ylpyridin-2-amine?
The canonical SMILES for N-[[3,5-bis[(dipyridin-2-ylamino)methyl]phenyl]methyl]-N-pyridin-2-ylpyridin-2-amine is c1ccc(N(Cc2cc(CN(c3ccccn3)c3ccccn3)cc(CN(c3ccccn3)c3ccccn3)c2)c2ccccn2)nc1.
What is the InChIKey of N-[[3,5-bis[(dipyridin-2-ylamino)methyl]phenyl]methyl]-N-pyridin-2-ylpyridin-2-amine?
The InChIKey is JDNKNFSVGPXVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N9/c1-7-19-40-34(13-1)46(35-14-2-8-20-41-35)28-31-25-32(29-47(36-15-3-9-21-42-36)37-16-4-10-22-43-37)27-33(26-31)30-48(38-17-5-11-23-44-38)39-18-6-12-24-45-39/h1-27H,28-30H2.
What are the key properties of N-[[3,5-bis[(dipyridin-2-ylamino)methyl]phenyl]methyl]-N-pyridin-2-ylpyridin-2-amine?
N-[[3,5-bis[(dipyridin-2-ylamino)methyl]phenyl]methyl]-N-pyridin-2-ylpyridin-2-amine has a molecular weight of 627.76 g/mol, XLogP of 8.07, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis[(dipyridin-2-ylamino)methyl]phenyl]methyl]-N-pyridin-2-ylpyridin-2-amine is sourced from PubChem (CID 5242730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).