methyl 5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyridine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C28H29N7O4 — CID 70866168

IUPACmethyl 5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyridine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)c3cccc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)n3)cnc2[nH]1
InChIInChI=1S/C28H29N7O4/c1-34-10-12-35(13-11-34)17-18-6-8-19(9-7-18)26(36)33-24-5-3-4-22(31-24)27(37)30-21-14-20-15-23(28(38)39-2)32-25(20)29-16-21/h3-9,14-16H,10-13,17H2,1-2H3,(H,29,32)(H,30,37)(H,31,33,36)
InChIKeyFLQJPDPUROPBKY-UHFFFAOYSA-N
MW527.59 g/mol
LogP3.00
Rot. Bonds7

About methyl 5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyridine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyridine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 70866168) has the molecular formula C28H29N7O4 and a molecular weight of 527.59 g/mol. Its IUPAC name is methyl 5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyridine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyridine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID70866168
Molecular FormulaC28H29N7O4
Molecular Weight527.59 g/mol
Exact Mass527.23
IUPAC Namemethyl 5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyridine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)c3cccc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)n3)cnc2[nH]1
InChIInChI=1S/C28H29N7O4/c1-34-10-12-35(13-11-34)17-18-6-8-19(9-7-18)26(36)33-24-5-3-4-22(31-24)27(37)30-21-14-20-15-23(28(38)39-2)32-25(20)29-16-21/h3-9,14-16H,10-13,17H2,1-2H3,(H,29,32)(H,30,37)(H,31,33,36)
InChIKeyFLQJPDPUROPBKY-UHFFFAOYSA-N
XLogP3.00
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyridine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyridine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyridine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 70866168) is methyl 5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyridine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyridine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyridine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NC(=O)c3cccc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)n3)cnc2[nH]1.
What is the InChIKey of methyl 5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyridine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is FLQJPDPUROPBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O4/c1-34-10-12-35(13-11-34)17-18-6-8-19(9-7-18)26(36)33-24-5-3-4-22(31-24)27(37)30-21-14-20-15-23(28(38)39-2)32-25(20)29-16-21/h3-9,14-16H,10-13,17H2,1-2H3,(H,29,32)(H,30,37)(H,31,33,36).
What are the key properties of methyl 5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyridine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyridine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 527.59 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyridine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 70866168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).