methyl 5-[[2-methyl-5-[(2-methylpyridine-4-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C24H23N5O3 — CID 76903460

IUPACmethyl 5-[[2-methyl-5-[(2-methylpyridine-4-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccnc(C)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C24H23N5O3/c1-14-4-5-19(28-23(30)16-6-7-25-15(2)8-16)10-18(14)12-26-20-9-17-11-21(24(31)32-3)29-22(17)27-13-20/h4-11,13,26H,12H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyATPCLUWFXFPEAP-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.23
Rot. Bonds6

About methyl 5-[[2-methyl-5-[(2-methylpyridine-4-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[2-methyl-5-[(2-methylpyridine-4-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 76903460) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is methyl 5-[[2-methyl-5-[(2-methylpyridine-4-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-methyl-5-[(2-methylpyridine-4-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID76903460
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Namemethyl 5-[[2-methyl-5-[(2-methylpyridine-4-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccnc(C)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C24H23N5O3/c1-14-4-5-19(28-23(30)16-6-7-25-15(2)8-16)10-18(14)12-26-20-9-17-11-21(24(31)32-3)29-22(17)27-13-20/h4-11,13,26H,12H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyATPCLUWFXFPEAP-UHFFFAOYSA-N
XLogP4.23
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-methyl-5-[(2-methylpyridine-4-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[2-methyl-5-[(2-methylpyridine-4-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 76903460) is methyl 5-[[2-methyl-5-[(2-methylpyridine-4-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-methyl-5-[(2-methylpyridine-4-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[2-methyl-5-[(2-methylpyridine-4-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccnc(C)c4)ccc3C)cnc2[nH]1.
What is the InChIKey of methyl 5-[[2-methyl-5-[(2-methylpyridine-4-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is ATPCLUWFXFPEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-14-4-5-19(28-23(30)16-6-7-25-15(2)8-16)10-18(14)12-26-20-9-17-11-21(24(31)32-3)29-22(17)27-13-20/h4-11,13,26H,12H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of methyl 5-[[2-methyl-5-[(2-methylpyridine-4-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[2-methyl-5-[(2-methylpyridine-4-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 429.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-methyl-5-[(2-methylpyridine-4-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 76903460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).