N-[[6-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-phenylpyrimidin-4-yl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine

C40H42N8 — CID 102488961

IUPACN-[[6-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-phenylpyrimidin-4-yl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine
SMILESc1ccc(-c2nc(CN(CCc3ccccn3)CCc3ccccn3)cc(CN(CCc3ccccn3)CCc3ccccn3)n2)cc1
InChIInChI=1S/C40H42N8/c1-2-12-33(13-3-1)40-45-38(31-47(26-18-34-14-4-8-22-41-34)27-19-35-15-5-9-23-42-35)30-39(46-40)32-48(28-20-36-16-6-10-24-43-36)29-21-37-17-7-11-25-44-37/h1-17,22-25,30H,18-21,26-29,31-32H2
InChIKeyKHZQWVRKTNUGLS-UHFFFAOYSA-N
MW634.83 g/mol
LogP6.30
Rot. Bonds17

About N-[[6-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-phenylpyrimidin-4-yl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine

N-[[6-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-phenylpyrimidin-4-yl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine (PubChem CID 102488961) has the molecular formula C40H42N8 and a molecular weight of 634.83 g/mol. Its IUPAC name is N-[[6-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-phenylpyrimidin-4-yl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine.

Molecular Properties

Compound NameN-[[6-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-phenylpyrimidin-4-yl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine
PubChem CID102488961
Molecular FormulaC40H42N8
Molecular Weight634.83 g/mol
Exact Mass634.35
IUPAC NameN-[[6-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-phenylpyrimidin-4-yl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine
SMILESc1ccc(-c2nc(CN(CCc3ccccn3)CCc3ccccn3)cc(CN(CCc3ccccn3)CCc3ccccn3)n2)cc1
InChIInChI=1S/C40H42N8/c1-2-12-33(13-3-1)40-45-38(31-47(26-18-34-14-4-8-22-41-34)27-19-35-15-5-9-23-42-35)30-39(46-40)32-48(28-20-36-16-6-10-24-43-36)29-21-37-17-7-11-25-44-37/h1-17,22-25,30H,18-21,26-29,31-32H2
InChIKeyKHZQWVRKTNUGLS-UHFFFAOYSA-N
XLogP6.30
TPSA83.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.83
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[[6-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-phenylpyrimidin-4-yl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine with MolForge

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Related Compounds

2,4,6-Tris(2'-pyridyl)-1,3,5-triazine
CID 77258
2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine
CID 10267580
Tt-301
CID 54576073
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
2-(4-Methylpiperazin-1-yl)-4-phenylpyrimidine
CID 10332554
3-Phenyl-4-(Pyridin-4-Yl)-6-[4-(Pyrimidin-2-Yl)piperazin-1-Yl]pyridazine
CID 24743826
5-{4-[3-(2-Methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
CID 130301107
CXCR4 antagonist 6
CID 138501464
CXCR4 antagonist 5
CID 138501621
6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-phenyl-4-piperidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 145975282
2-pyridin-3-yl-N-(pyridin-3-ylmethyl)quinazolin-4-amine
CID 3235471
2,4,6-Tris(4-pyridyl)-1,3,5-triazine
CID 317666

Frequently Asked Questions

What is the IUPAC name of N-[[6-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-phenylpyrimidin-4-yl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine?
The IUPAC name of N-[[6-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-phenylpyrimidin-4-yl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine (CID 102488961) is N-[[6-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-phenylpyrimidin-4-yl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine.
What is the SMILES notation for N-[[6-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-phenylpyrimidin-4-yl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine?
The canonical SMILES for N-[[6-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-phenylpyrimidin-4-yl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine is c1ccc(-c2nc(CN(CCc3ccccn3)CCc3ccccn3)cc(CN(CCc3ccccn3)CCc3ccccn3)n2)cc1.
What is the InChIKey of N-[[6-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-phenylpyrimidin-4-yl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine?
The InChIKey is KHZQWVRKTNUGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N8/c1-2-12-33(13-3-1)40-45-38(31-47(26-18-34-14-4-8-22-41-34)27-19-35-15-5-9-23-42-35)30-39(46-40)32-48(28-20-36-16-6-10-24-43-36)29-21-37-17-7-11-25-44-37/h1-17,22-25,30H,18-21,26-29,31-32H2.
What are the key properties of N-[[6-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-phenylpyrimidin-4-yl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine?
N-[[6-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-phenylpyrimidin-4-yl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine has a molecular weight of 634.83 g/mol, XLogP of 6.30, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-phenylpyrimidin-4-yl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine is sourced from PubChem (CID 102488961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).