N-methyl-N'-[[4-[6-[[4-methyl-6-(pyridin-2-ylmethyl)-2-pyridinyl]methyl]-3-pyridinyl]-2-pyridinyl]methyl]-N,N'-bis(pyridin-2-ylmethyl)methanediamine

C38H38N8 — CID 129147645

IUPACN-methyl-N'-[[4-[6-[[4-methyl-6-(pyridin-2-ylmethyl)-2-pyridinyl]methyl]-3-pyridinyl]-2-pyridinyl]methyl]-N,N'-bis(pyridin-2-ylmethyl)methanediamine
SMILESCc1cc(Cc2ccccn2)nc(Cc2ccc(-c3ccnc(CN(Cc4ccccn4)CN(C)Cc4ccccn4)c3)cn2)c1
InChIInChI=1S/C38H38N8/c1-29-19-36(22-32-9-3-6-15-39-32)44-37(20-29)23-33-13-12-31(24-43-33)30-14-18-42-38(21-30)27-46(26-35-11-5-8-17-41-35)28-45(2)25-34-10-4-7-16-40-34/h3-21,24H,22-23,25-28H2,1-2H3
InChIKeyROLQINZSLSINCH-UHFFFAOYSA-N
MW606.78 g/mol
LogP6.31
Rot. Bonds13

About N-methyl-N'-[[4-[6-[[4-methyl-6-(pyridin-2-ylmethyl)-2-pyridinyl]methyl]-3-pyridinyl]-2-pyridinyl]methyl]-N,N'-bis(pyridin-2-ylmethyl)methanediamine

N-methyl-N'-[[4-[6-[[4-methyl-6-(pyridin-2-ylmethyl)-2-pyridinyl]methyl]-3-pyridinyl]-2-pyridinyl]methyl]-N,N'-bis(pyridin-2-ylmethyl)methanediamine (PubChem CID 129147645) has the molecular formula C38H38N8 and a molecular weight of 606.78 g/mol. Its IUPAC name is N-methyl-N'-[[4-[6-[[4-methyl-6-(pyridin-2-ylmethyl)-2-pyridinyl]methyl]-3-pyridinyl]-2-pyridinyl]methyl]-N,N'-bis(pyridin-2-ylmethyl)methanediamine.

Molecular Properties

Compound NameN-methyl-N'-[[4-[6-[[4-methyl-6-(pyridin-2-ylmethyl)-2-pyridinyl]methyl]-3-pyridinyl]-2-pyridinyl]methyl]-N,N'-bis(pyridin-2-ylmethyl)methanediamine
PubChem CID129147645
Molecular FormulaC38H38N8
Molecular Weight606.78 g/mol
Exact Mass606.32
IUPAC NameN-methyl-N'-[[4-[6-[[4-methyl-6-(pyridin-2-ylmethyl)-2-pyridinyl]methyl]-3-pyridinyl]-2-pyridinyl]methyl]-N,N'-bis(pyridin-2-ylmethyl)methanediamine
SMILESCc1cc(Cc2ccccn2)nc(Cc2ccc(-c3ccnc(CN(Cc4ccccn4)CN(C)Cc4ccccn4)c3)cn2)c1
InChIInChI=1S/C38H38N8/c1-29-19-36(22-32-9-3-6-15-39-32)44-37(20-29)23-33-13-12-31(24-43-33)30-14-18-42-38(21-30)27-46(26-35-11-5-8-17-41-35)28-45(2)25-34-10-4-7-16-40-34/h3-21,24H,22-23,25-28H2,1-2H3
InChIKeyROLQINZSLSINCH-UHFFFAOYSA-N
XLogP6.31
TPSA83.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.78
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-methyl-N'-[[4-[6-[[4-methyl-6-(pyridin-2-ylmethyl)-2-pyridinyl]methyl]-3-pyridinyl]-2-pyridinyl]methyl]-N,N'-bis(pyridin-2-ylmethyl)methanediamine with MolForge

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Launch Full Analysis

Related Compounds

ethane;N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 145471467
N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 174963433
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
2-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)ethanamine
CID 144884135
ethane;N-(4-methylphenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 143251058
N,5-dimethyl-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 171328176
N-methyl-1-naphthalen-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 171327866
tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide
CID 139129489
1-N,2-N,2-trimethyl-1-N-(pyridin-2-ylmethyl)propane-1,2-diamine
CID 62846215
1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine
CID 57459973
[2-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]methanone
CID 167645411
copper;bis(N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine);hydrogen peroxide
CID 58058036

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[[4-[6-[[4-methyl-6-(pyridin-2-ylmethyl)-2-pyridinyl]methyl]-3-pyridinyl]-2-pyridinyl]methyl]-N,N'-bis(pyridin-2-ylmethyl)methanediamine?
The IUPAC name of N-methyl-N'-[[4-[6-[[4-methyl-6-(pyridin-2-ylmethyl)-2-pyridinyl]methyl]-3-pyridinyl]-2-pyridinyl]methyl]-N,N'-bis(pyridin-2-ylmethyl)methanediamine (CID 129147645) is N-methyl-N'-[[4-[6-[[4-methyl-6-(pyridin-2-ylmethyl)-2-pyridinyl]methyl]-3-pyridinyl]-2-pyridinyl]methyl]-N,N'-bis(pyridin-2-ylmethyl)methanediamine.
What is the SMILES notation for N-methyl-N'-[[4-[6-[[4-methyl-6-(pyridin-2-ylmethyl)-2-pyridinyl]methyl]-3-pyridinyl]-2-pyridinyl]methyl]-N,N'-bis(pyridin-2-ylmethyl)methanediamine?
The canonical SMILES for N-methyl-N'-[[4-[6-[[4-methyl-6-(pyridin-2-ylmethyl)-2-pyridinyl]methyl]-3-pyridinyl]-2-pyridinyl]methyl]-N,N'-bis(pyridin-2-ylmethyl)methanediamine is Cc1cc(Cc2ccccn2)nc(Cc2ccc(-c3ccnc(CN(Cc4ccccn4)CN(C)Cc4ccccn4)c3)cn2)c1.
What is the InChIKey of N-methyl-N'-[[4-[6-[[4-methyl-6-(pyridin-2-ylmethyl)-2-pyridinyl]methyl]-3-pyridinyl]-2-pyridinyl]methyl]-N,N'-bis(pyridin-2-ylmethyl)methanediamine?
The InChIKey is ROLQINZSLSINCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N8/c1-29-19-36(22-32-9-3-6-15-39-32)44-37(20-29)23-33-13-12-31(24-43-33)30-14-18-42-38(21-30)27-46(26-35-11-5-8-17-41-35)28-45(2)25-34-10-4-7-16-40-34/h3-21,24H,22-23,25-28H2,1-2H3.
What are the key properties of N-methyl-N'-[[4-[6-[[4-methyl-6-(pyridin-2-ylmethyl)-2-pyridinyl]methyl]-3-pyridinyl]-2-pyridinyl]methyl]-N,N'-bis(pyridin-2-ylmethyl)methanediamine?
N-methyl-N'-[[4-[6-[[4-methyl-6-(pyridin-2-ylmethyl)-2-pyridinyl]methyl]-3-pyridinyl]-2-pyridinyl]methyl]-N,N'-bis(pyridin-2-ylmethyl)methanediamine has a molecular weight of 606.78 g/mol, XLogP of 6.31, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[[4-[6-[[4-methyl-6-(pyridin-2-ylmethyl)-2-pyridinyl]methyl]-3-pyridinyl]-2-pyridinyl]methyl]-N,N'-bis(pyridin-2-ylmethyl)methanediamine is sourced from PubChem (CID 129147645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).