2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

C28H31N5O2 — CID 145491960

IUPAC2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
SMILESCN(C)C(=O)c1cc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)ccc1NC(=O)CNC(C)(C)C
InChIInChI=1S/C28H31N5O2/c1-28(2,3)31-17-25(34)32-24-12-11-19(13-22(24)27(35)33(4)5)20-14-21-23(16-30-26(21)29-15-20)18-9-7-6-8-10-18/h6-16,31H,17H2,1-5H3,(H,29,30)(H,32,34)
InChIKeyOPSRVJFHZPYUSB-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.93
Rot. Bonds6

About 2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide (PubChem CID 145491960) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide.

Molecular Properties

Compound Name2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
PubChem CID145491960
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
SMILESCN(C)C(=O)c1cc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)ccc1NC(=O)CNC(C)(C)C
InChIInChI=1S/C28H31N5O2/c1-28(2,3)31-17-25(34)32-24-12-11-19(13-22(24)27(35)33(4)5)20-14-21-23(16-30-26(21)29-15-20)18-9-7-6-8-10-18/h6-16,31H,17H2,1-5H3,(H,29,30)(H,32,34)
InChIKeyOPSRVJFHZPYUSB-UHFFFAOYSA-N
XLogP4.93
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(cyclopropylamino)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700185
2-[[2-(2-methoxyethoxy)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700228
4-[5-[4-amino-3-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 172556690
2-[2-(dimethylamino)ethylamino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700275
[(Z)-2-hydroxybut-2-enyl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate
CID 145492438
2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 25059763
2-formamido-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700179
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-[5-[(1Z,3E)-3-methyl-1-(methylamino)penta-1,3-dien-2-yl]-3-pyridinyl]benzamide;ethane;(E)-1-methoxyprop-1-ene
CID 143540563
4-[5-[4-[4-(dimethylamino)butyl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide
CID 146274812

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
The IUPAC name of 2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide (CID 145491960) is 2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide.
What is the SMILES notation for 2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
The canonical SMILES for 2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide is CN(C)C(=O)c1cc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)ccc1NC(=O)CNC(C)(C)C.
What is the InChIKey of 2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
The InChIKey is OPSRVJFHZPYUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-28(2,3)31-17-25(34)32-24-12-11-19(13-22(24)27(35)33(4)5)20-14-21-23(16-30-26(21)29-15-20)18-9-7-6-8-10-18/h6-16,31H,17H2,1-5H3,(H,29,30)(H,32,34).
What are the key properties of 2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide has a molecular weight of 469.59 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide is sourced from PubChem (CID 145491960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).