2-amino-5-[3-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide

C28H33N5O2 — CID 143178777

IUPAC2-amino-5-[3-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
SMILESCO/C=C/C=C\C=C(/C)c1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C4CCN(C)C4)c3)cc12
InChIInChI=1S/C28H33N5O2/c1-19(8-6-5-7-13-35-4)25-17-31-27-23(25)15-21(16-30-27)20-9-10-26(29)24(14-20)28(34)33(3)22-11-12-32(2)18-22/h5-10,13-17,22H,11-12,18,29H2,1-4H3,(H,30,31)/b6-5-,13-7+,19-8+
InChIKeyDMPLDOCDMQHHEN-PCSPZHJRSA-N
MW471.61 g/mol
LogP4.71
Rot. Bonds7

About 2-amino-5-[3-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide

2-amino-5-[3-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide (PubChem CID 143178777) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-amino-5-[3-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide.

Molecular Properties

Compound Name2-amino-5-[3-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
PubChem CID143178777
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name2-amino-5-[3-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
SMILESCO/C=C/C=C\C=C(/C)c1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C4CCN(C)C4)c3)cc12
InChIInChI=1S/C28H33N5O2/c1-19(8-6-5-7-13-35-4)25-17-31-27-23(25)15-21(16-30-27)20-9-10-26(29)24(14-20)28(34)33(3)22-11-12-32(2)18-22/h5-10,13-17,22H,11-12,18,29H2,1-4H3,(H,30,31)/b6-5-,13-7+,19-8+
InChIKeyDMPLDOCDMQHHEN-PCSPZHJRSA-N
XLogP4.71
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[3-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
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4-[5-[4-amino-3-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
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2-amino-5-[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
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N-methyl-N-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110475007
N-acetyl-2-amino-N-(2-methoxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 145492215
methyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
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CID 89230850
N,N-dimethyl-4-[5-[2-[(1-methylpiperidin-4-yl)methyl]indazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 156778038
N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274683
2-chloro-5-[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]phenyl]benzamide
CID 122558217
2-amino-4,5-dimethoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 82183835
4-[5-(7-methoxy-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 170176501

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide?
The IUPAC name of 2-amino-5-[3-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide (CID 143178777) is 2-amino-5-[3-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide.
What is the SMILES notation for 2-amino-5-[3-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide?
The canonical SMILES for 2-amino-5-[3-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide is CO/C=C/C=C\C=C(/C)c1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C4CCN(C)C4)c3)cc12.
What is the InChIKey of 2-amino-5-[3-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide?
The InChIKey is DMPLDOCDMQHHEN-PCSPZHJRSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-19(8-6-5-7-13-35-4)25-17-31-27-23(25)15-21(16-30-27)20-9-10-26(29)24(14-20)28(34)33(3)22-11-12-32(2)18-22/h5-10,13-17,22H,11-12,18,29H2,1-4H3,(H,30,31)/b6-5-,13-7+,19-8+.
What are the key properties of 2-amino-5-[3-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide?
2-amino-5-[3-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide has a molecular weight of 471.61 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide is sourced from PubChem (CID 143178777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).