methyl 5-[[2-methyl-5-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C25H26N4O3 — CID 144657291

IUPACmethyl 5-[[2-methyl-5-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)C4=CCCC(C)=C4)ccc3C)cnc2[nH]1
InChIInChI=1S/C25H26N4O3/c1-15-5-4-6-17(9-15)24(30)28-20-8-7-16(2)19(11-20)13-26-21-10-18-12-22(25(31)32-3)29-23(18)27-14-21/h6-12,14,26H,4-5,13H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyJFUHJAKCRJEIPQ-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.88
Rot. Bonds6

About methyl 5-[[2-methyl-5-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[2-methyl-5-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 144657291) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is methyl 5-[[2-methyl-5-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-methyl-5-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID144657291
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Namemethyl 5-[[2-methyl-5-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)C4=CCCC(C)=C4)ccc3C)cnc2[nH]1
InChIInChI=1S/C25H26N4O3/c1-15-5-4-6-17(9-15)24(30)28-20-8-7-16(2)19(11-20)13-26-21-10-18-12-22(25(31)32-3)29-23(18)27-14-21/h6-12,14,26H,4-5,13H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyJFUHJAKCRJEIPQ-UHFFFAOYSA-N
XLogP4.88
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[2-methyl-5-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(5-amino-2-methylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 90258546
N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]pyrimidine-4-carboxamide
CID 76901364
methyl 5-[(2-methyl-5-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 141408836
methyl 5-[[5-[[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76900809
methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76901553
N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(fluoromethoxy)benzamide
CID 90269490
N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90269494
methyl 5-[[2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76902895
5-[(5-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 118646774
methyl 5-[[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76901183
methyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 118558247
5-[[5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 90269500

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-methyl-5-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[2-methyl-5-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 144657291) is methyl 5-[[2-methyl-5-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-methyl-5-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[2-methyl-5-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cc(NC(=O)C4=CCCC(C)=C4)ccc3C)cnc2[nH]1.
What is the InChIKey of methyl 5-[[2-methyl-5-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is JFUHJAKCRJEIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-15-5-4-6-17(9-15)24(30)28-20-8-7-16(2)19(11-20)13-26-21-10-18-12-22(25(31)32-3)29-23(18)27-14-21/h6-12,14,26H,4-5,13H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of methyl 5-[[2-methyl-5-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[2-methyl-5-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-methyl-5-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 144657291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).