2-amino-4-[2-(benzylamino)ethylamino]-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]pyridine-3-carbonitrile;hydrochloride

C25H28ClN5O2 — CID 159287388

IUPAC2-amino-4-[2-(benzylamino)ethylamino]-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]pyridine-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1c(NCCNCc2ccccc2)cc(-c2c(O)cccc2OCC2CC2)nc1N
InChIInChI=1S/C25H27N5O2.ClH/c26-14-19-20(29-12-11-28-15-17-5-2-1-3-6-17)13-21(30-25(19)27)24-22(31)7-4-8-23(24)32-16-18-9-10-18;/h1-8,13,18,28,31H,9-12,15-16H2,(H3,27,29,30);1H
InChIKeySCDDUPFYBQUYFM-UHFFFAOYSA-N
MW465.99 g/mol
LogP4.32
Rot. Bonds10

About 2-amino-4-[2-(benzylamino)ethylamino]-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]pyridine-3-carbonitrile;hydrochloride

2-amino-4-[2-(benzylamino)ethylamino]-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]pyridine-3-carbonitrile;hydrochloride (PubChem CID 159287388) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 2-amino-4-[2-(benzylamino)ethylamino]-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]pyridine-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2-amino-4-[2-(benzylamino)ethylamino]-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]pyridine-3-carbonitrile;hydrochloride
PubChem CID159287388
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC Name2-amino-4-[2-(benzylamino)ethylamino]-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]pyridine-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1c(NCCNCc2ccccc2)cc(-c2c(O)cccc2OCC2CC2)nc1N
InChIInChI=1S/C25H27N5O2.ClH/c26-14-19-20(29-12-11-28-15-17-5-2-1-3-6-17)13-21(30-25(19)27)24-22(31)7-4-8-23(24)32-16-18-9-10-18;/h1-8,13,18,28,31H,9-12,15-16H2,(H3,27,29,30);1H
InChIKeySCDDUPFYBQUYFM-UHFFFAOYSA-N
XLogP4.32
TPSA116.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-[2-(cyclohexylmethoxy)-6-hydroxyphenyl]-4-piperidin-4-ylpyridine-3-carbonitrile
CID 136916075
2-amino-6-[2-hydroxy-6-(oxolan-2-ylmethoxy)phenyl]-4-piperidin-4-ylpyridine-3-carbonitrile;hydrochloride
CID 162307678
2-amino-6-[2-hydroxy-6-(2-methylpropoxy)phenyl]-4-piperidin-4-ylpyridine-3-carbonitrile;hydrochloride
CID 162324206
2-(2-amino-6-piperidin-3-ylpyrimidin-4-yl)-3-(cyclopropylmethoxy)phenol;hydrochloride
CID 142686934
2-(2-amino-6-piperidin-3-ylpyrimidin-4-yl)-3-(cyclopropylmethoxy)phenol
CID 135481185
2,4-diamino-6-[2-(cyclopropylmethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396461
2-amino-6-[2-hydroxy-6-(naphthalen-2-ylmethoxy)phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 160960323
5-[[5-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 166147807
2-amino-6-(2-hydroxy-6-phenylmethoxyphenyl)-4-piperidin-3-ylpyridine-3-carbaldehyde;hydrochloride
CID 135550596
2-amino-6-[2-hydroxy-6-[(4-methylphenyl)methoxy]phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 169430295
7-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]-2-oxo-5-piperidin-3-yl-1H-1,8-naphthyridine-3-carbonitrile;hydrochloride
CID 162335678
N-[5-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]-2-chlorophenyl]-2-(cyclopropylmethylamino)acetamide
CID 135530508

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(benzylamino)ethylamino]-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]pyridine-3-carbonitrile;hydrochloride?
The IUPAC name of 2-amino-4-[2-(benzylamino)ethylamino]-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]pyridine-3-carbonitrile;hydrochloride (CID 159287388) is 2-amino-4-[2-(benzylamino)ethylamino]-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]pyridine-3-carbonitrile;hydrochloride.
What is the SMILES notation for 2-amino-4-[2-(benzylamino)ethylamino]-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]pyridine-3-carbonitrile;hydrochloride?
The canonical SMILES for 2-amino-4-[2-(benzylamino)ethylamino]-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]pyridine-3-carbonitrile;hydrochloride is Cl.N#Cc1c(NCCNCc2ccccc2)cc(-c2c(O)cccc2OCC2CC2)nc1N.
What is the InChIKey of 2-amino-4-[2-(benzylamino)ethylamino]-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]pyridine-3-carbonitrile;hydrochloride?
The InChIKey is SCDDUPFYBQUYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2.ClH/c26-14-19-20(29-12-11-28-15-17-5-2-1-3-6-17)13-21(30-25(19)27)24-22(31)7-4-8-23(24)32-16-18-9-10-18;/h1-8,13,18,28,31H,9-12,15-16H2,(H3,27,29,30);1H.
What are the key properties of 2-amino-4-[2-(benzylamino)ethylamino]-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]pyridine-3-carbonitrile;hydrochloride?
2-amino-4-[2-(benzylamino)ethylamino]-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]pyridine-3-carbonitrile;hydrochloride has a molecular weight of 465.99 g/mol, XLogP of 4.32, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(benzylamino)ethylamino]-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]pyridine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 159287388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).