2-[2-(dimethylamino)ethylamino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

C27H31N5O2 — CID 59700275

IUPAC2-[2-(dimethylamino)ethylamino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3ccc(NCCN(C)C)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C27H31N5O2/c1-31(2)13-12-28-24-11-10-18(14-22(24)27(33)32(3)4)19-15-21-23(17-30-26(21)29-16-19)20-8-6-7-9-25(20)34-5/h6-11,14-17,28H,12-13H2,1-5H3,(H,29,30)
InChIKeyCOXRBKHLXGJVMQ-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.58
Rot. Bonds8

About 2-[2-(dimethylamino)ethylamino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

2-[2-(dimethylamino)ethylamino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 59700275) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylamino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylamino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
PubChem CID59700275
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name2-[2-(dimethylamino)ethylamino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3ccc(NCCN(C)C)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C27H31N5O2/c1-31(2)13-12-28-24-11-10-18(14-22(24)27(33)32(3)4)19-15-21-23(17-30-26(21)29-16-19)20-8-6-7-9-25(20)34-5/h6-11,14-17,28H,12-13H2,1-5H3,(H,29,30)
InChIKeyCOXRBKHLXGJVMQ-UHFFFAOYSA-N
XLogP4.58
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[2-(dimethylamino)ethyl]-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 44555167
2-[[2-(2-methoxyethoxy)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700228
N-[2-(dimethylamino)ethyl]-3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 44554853
[(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-(cyclopropylamino)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700185
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
3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700043
2-amino-3-chloro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700190

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylamino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-[2-(dimethylamino)ethylamino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 59700275) is 2-[2-(dimethylamino)ethylamino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[2-(dimethylamino)ethylamino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-[2-(dimethylamino)ethylamino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is COc1ccccc1-c1c[nH]c2ncc(-c3ccc(NCCN(C)C)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 2-[2-(dimethylamino)ethylamino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The InChIKey is COXRBKHLXGJVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-31(2)13-12-28-24-11-10-18(14-22(24)27(33)32(3)4)19-15-21-23(17-30-26(21)29-16-19)20-8-6-7-9-25(20)34-5/h6-11,14-17,28H,12-13H2,1-5H3,(H,29,30).
What are the key properties of 2-[2-(dimethylamino)ethylamino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
2-[2-(dimethylamino)ethylamino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 457.58 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylamino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 59700275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).