2-[[2-(cyclopropylamino)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

C28H29N5O3 — CID 59700185

IUPAC2-[[2-(cyclopropylamino)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3ccc(NC(=O)CNC4CC4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C28H29N5O3/c1-33(2)28(35)22-12-17(8-11-24(22)32-26(34)16-29-19-9-10-19)18-13-21-23(15-31-27(21)30-14-18)20-6-4-5-7-25(20)36-3/h4-8,11-15,19,29H,9-10,16H2,1-3H3,(H,30,31)(H,32,34)
InChIKeyOEONTCSVJAKVRM-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.30
Rot. Bonds8

About 2-[[2-(cyclopropylamino)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

2-[[2-(cyclopropylamino)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 59700185) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[[2-(cyclopropylamino)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[[2-(cyclopropylamino)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
PubChem CID59700185
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name2-[[2-(cyclopropylamino)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3ccc(NC(=O)CNC4CC4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C28H29N5O3/c1-33(2)28(35)22-12-17(8-11-24(22)32-26(34)16-29-19-9-10-19)18-13-21-23(15-31-27(21)30-14-18)20-6-4-5-7-25(20)36-3/h4-8,11-15,19,29H,9-10,16H2,1-3H3,(H,30,31)(H,32,34)
InChIKeyOEONTCSVJAKVRM-UHFFFAOYSA-N
XLogP4.30
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-methoxyethoxy)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700228
5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[1-[(1-methylpiperidin-4-yl)amino]ethenylamino]benzamide
CID 89230850
2-formamido-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700179
2-[2-(dimethylamino)ethylamino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700275
2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 25059763
[(Z)-2-hydroxybut-2-enyl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate
CID 145492438
furan-2-ylmethyl N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate
CID 25060286
5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(1,2-oxazol-3-ylcarbamoylamino)benzamide
CID 25060282
ethane;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(1,2-oxazol-3-ylcarbamoylamino)benzamide
CID 145492269
2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 145491960
3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700043
N-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methoxyacetamide
CID 59700215

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylamino)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-[[2-(cyclopropylamino)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 59700185) is 2-[[2-(cyclopropylamino)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[[2-(cyclopropylamino)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-[[2-(cyclopropylamino)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is COc1ccccc1-c1c[nH]c2ncc(-c3ccc(NC(=O)CNC4CC4)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 2-[[2-(cyclopropylamino)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The InChIKey is OEONTCSVJAKVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-33(2)28(35)22-12-17(8-11-24(22)32-26(34)16-29-19-9-10-19)18-13-21-23(15-31-27(21)30-14-18)20-6-4-5-7-25(20)36-3/h4-8,11-15,19,29H,9-10,16H2,1-3H3,(H,30,31)(H,32,34).
What are the key properties of 2-[[2-(cyclopropylamino)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
2-[[2-(cyclopropylamino)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 483.57 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropylamino)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 59700185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).