4-[[4-amino-2-[(2,6-dimethoxyphenyl)methylamino]-5-iodo-3-pyridinyl]-(methylamino)methyl]-N-cyclohexa-1,3-dien-1-ylbenzamide

C29H32IN5O3 — CID 146608398

IUPAC4-[[4-amino-2-[(2,6-dimethoxyphenyl)methylamino]-5-iodo-3-pyridinyl]-(methylamino)methyl]-N-cyclohexa-1,3-dien-1-ylbenzamide
SMILESCNC(c1ccc(C(=O)NC2=CC=CCC2)cc1)c1c(NCc2c(OC)cccc2OC)ncc(I)c1N
InChIInChI=1S/C29H32IN5O3/c1-32-27(18-12-14-19(15-13-18)29(36)35-20-8-5-4-6-9-20)25-26(31)22(30)17-34-28(25)33-16-21-23(37-2)10-7-11-24(21)38-3/h4-5,7-8,10-15,17,27,32H,6,9,16H2,1-3H3,(H,35,36)(H3,31,33,34)
InChIKeyOFNQLEXAWJCKBG-UHFFFAOYSA-N
MW625.51 g/mol
LogP5.17
Rot. Bonds10

About 4-[[4-amino-2-[(2,6-dimethoxyphenyl)methylamino]-5-iodo-3-pyridinyl]-(methylamino)methyl]-N-cyclohexa-1,3-dien-1-ylbenzamide

4-[[4-amino-2-[(2,6-dimethoxyphenyl)methylamino]-5-iodo-3-pyridinyl]-(methylamino)methyl]-N-cyclohexa-1,3-dien-1-ylbenzamide (PubChem CID 146608398) has the molecular formula C29H32IN5O3 and a molecular weight of 625.51 g/mol. Its IUPAC name is 4-[[4-amino-2-[(2,6-dimethoxyphenyl)methylamino]-5-iodo-3-pyridinyl]-(methylamino)methyl]-N-cyclohexa-1,3-dien-1-ylbenzamide.

Molecular Properties

Compound Name4-[[4-amino-2-[(2,6-dimethoxyphenyl)methylamino]-5-iodo-3-pyridinyl]-(methylamino)methyl]-N-cyclohexa-1,3-dien-1-ylbenzamide
PubChem CID146608398
Molecular FormulaC29H32IN5O3
Molecular Weight625.51 g/mol
Exact Mass625.15
IUPAC Name4-[[4-amino-2-[(2,6-dimethoxyphenyl)methylamino]-5-iodo-3-pyridinyl]-(methylamino)methyl]-N-cyclohexa-1,3-dien-1-ylbenzamide
SMILESCNC(c1ccc(C(=O)NC2=CC=CCC2)cc1)c1c(NCc2c(OC)cccc2OC)ncc(I)c1N
InChIInChI=1S/C29H32IN5O3/c1-32-27(18-12-14-19(15-13-18)29(36)35-20-8-5-4-6-9-20)25-26(31)22(30)17-34-28(25)33-16-21-23(37-2)10-7-11-24(21)38-3/h4-5,7-8,10-15,17,27,32H,6,9,16H2,1-3H3,(H,35,36)(H3,31,33,34)
InChIKeyOFNQLEXAWJCKBG-UHFFFAOYSA-N
XLogP5.17
TPSA110.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.51
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-amino-2-[(2,6-dimethoxyphenyl)methylamino]-5-iodo-3-pyridinyl]-(methylamino)methyl]-N-cyclohexa-1,3-dien-1-ylbenzamide with MolForge

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Related Compounds

4-(1-aminoethyl)-N-(2-methoxyphenyl)benzamide
CID 82023811
2-[(2-methoxyphenyl)methylamino]-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109257924
4-[2-[(2,6-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzamide
CID 22142652
2-N,5-N-bis(2-methoxyphenyl)pyridine-2,5-dicarboxamide
CID 1369664
4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-methylpyrimidine-2,4-diamine
CID 103293639
N-(2-amino-5-phenylphenyl)-4-[[(8-methoxyquinazolin-4-yl)amino]methyl]benzamide
CID 71471337
3-iodo-4-methoxy-N-[3-(2-methylpropoxy)phenyl]benzamide
CID 17079543
N-[(2,6-dimethoxyphenyl)methyl]quinoline-6-carboxamide
CID 59192099
methyl 3-chloro-4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]benzoate
CID 163265021
6-[benzyl(propan-2-yl)amino]-N-(2-methoxyphenyl)pyridine-3-carboxamide
CID 109161100
N-(2-methoxyphenyl)-4-(pyrimidin-5-ylmethylamino)benzamide
CID 119050113
N-[(2-chloro-6-methoxyphenyl)methyl]-5-ethyl-6-hydrazinylpyrimidin-4-amine
CID 103293681

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-2-[(2,6-dimethoxyphenyl)methylamino]-5-iodo-3-pyridinyl]-(methylamino)methyl]-N-cyclohexa-1,3-dien-1-ylbenzamide?
The IUPAC name of 4-[[4-amino-2-[(2,6-dimethoxyphenyl)methylamino]-5-iodo-3-pyridinyl]-(methylamino)methyl]-N-cyclohexa-1,3-dien-1-ylbenzamide (CID 146608398) is 4-[[4-amino-2-[(2,6-dimethoxyphenyl)methylamino]-5-iodo-3-pyridinyl]-(methylamino)methyl]-N-cyclohexa-1,3-dien-1-ylbenzamide.
What is the SMILES notation for 4-[[4-amino-2-[(2,6-dimethoxyphenyl)methylamino]-5-iodo-3-pyridinyl]-(methylamino)methyl]-N-cyclohexa-1,3-dien-1-ylbenzamide?
The canonical SMILES for 4-[[4-amino-2-[(2,6-dimethoxyphenyl)methylamino]-5-iodo-3-pyridinyl]-(methylamino)methyl]-N-cyclohexa-1,3-dien-1-ylbenzamide is CNC(c1ccc(C(=O)NC2=CC=CCC2)cc1)c1c(NCc2c(OC)cccc2OC)ncc(I)c1N.
What is the InChIKey of 4-[[4-amino-2-[(2,6-dimethoxyphenyl)methylamino]-5-iodo-3-pyridinyl]-(methylamino)methyl]-N-cyclohexa-1,3-dien-1-ylbenzamide?
The InChIKey is OFNQLEXAWJCKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32IN5O3/c1-32-27(18-12-14-19(15-13-18)29(36)35-20-8-5-4-6-9-20)25-26(31)22(30)17-34-28(25)33-16-21-23(37-2)10-7-11-24(21)38-3/h4-5,7-8,10-15,17,27,32H,6,9,16H2,1-3H3,(H,35,36)(H3,31,33,34).
What are the key properties of 4-[[4-amino-2-[(2,6-dimethoxyphenyl)methylamino]-5-iodo-3-pyridinyl]-(methylamino)methyl]-N-cyclohexa-1,3-dien-1-ylbenzamide?
4-[[4-amino-2-[(2,6-dimethoxyphenyl)methylamino]-5-iodo-3-pyridinyl]-(methylamino)methyl]-N-cyclohexa-1,3-dien-1-ylbenzamide has a molecular weight of 625.51 g/mol, XLogP of 5.17, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-2-[(2,6-dimethoxyphenyl)methylamino]-5-iodo-3-pyridinyl]-(methylamino)methyl]-N-cyclohexa-1,3-dien-1-ylbenzamide is sourced from PubChem (CID 146608398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).