4-methoxy-3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile

C25H27N5O2 — CID 71540619

IUPAC4-methoxy-3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile
SMILESCOc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)c(OC)c2)c1
InChIInChI=1S/C25H27N5O2/c1-29-10-12-30(13-11-29)22-6-5-20(16-24(22)32-3)28-25-15-19(8-9-27-25)21-14-18(17-26)4-7-23(21)31-2/h4-9,14-16H,10-13H2,1-3H3,(H,27,28)
InChIKeyGOMSKBLQVUFHHS-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.13
Rot. Bonds6

About 4-methoxy-3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile

4-methoxy-3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile (PubChem CID 71540619) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-methoxy-3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile
PubChem CID71540619
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name4-methoxy-3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile
SMILESCOc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)c(OC)c2)c1
InChIInChI=1S/C25H27N5O2/c1-29-10-12-30(13-11-29)22-6-5-20(16-24(22)32-3)28-25-15-19(8-9-27-25)21-14-18(17-26)4-7-23(21)31-2/h4-9,14-16H,10-13H2,1-3H3,(H,27,28)
InChIKeyGOMSKBLQVUFHHS-UHFFFAOYSA-N
XLogP4.13
TPSA73.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(3-methoxyphenyl)pyridin-2-amine
CID 44521021
4-Methoxy-3-[2-[(3-Methoxy-4-Morpholin-4-Yl-Phenyl)amino]pyridin-4-Yl]benzenecarbonitrile
CID 71540729
IKK epsilon-IN-1
CID 51049969
(2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
CID 44415158
1-(4-Methoxy-3,5-dimethylbenzyl)-4-(3-(ethylamino)-2-pyridyl)piperazine hydrochloride
CID 196882
N-(2-methoxyphenyl)-4-(2-(2-methoxyphenylamino)pyridin-4-yl)pyridin-2-amine
CID 10475988
6-Chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene
CID 56946732
4-[[2-(4-Cyanoanilino)-6-(2-morpholinoethylamino)-4-pyridyl]oxy]-3,5-dimethyl-benzonitrile
CID 127029567
N-[3-[[3-cyano-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 152335936
U 80493
CID 196883
5-(4-((4-(4-(2,2-difluoroethyl)piperazin-1-yl)-3-methoxyphenyl)amino)-1,3,5-triazin-2-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 118979298
4-Methoxy-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile
CID 71540618

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile?
The IUPAC name of 4-methoxy-3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile (CID 71540619) is 4-methoxy-3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile is COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)c(OC)c2)c1.
What is the InChIKey of 4-methoxy-3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile?
The InChIKey is GOMSKBLQVUFHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-29-10-12-30(13-11-29)22-6-5-20(16-24(22)32-3)28-25-15-19(8-9-27-25)21-14-18(17-26)4-7-23(21)31-2/h4-9,14-16H,10-13H2,1-3H3,(H,27,28).
What are the key properties of 4-methoxy-3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile?
4-methoxy-3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile has a molecular weight of 429.52 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 71540619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).