N'-(5-bromo-3-methyl-2-pyridinyl)-N,N-dimethylmethanimidamide;5-bromo-1H-pyrrolo[2,3-b]pyridine

C16H17Br2N5 — CID 158320931

IUPACN'-(5-bromo-3-methyl-2-pyridinyl)-N,N-dimethylmethanimidamide;5-bromo-1H-pyrrolo[2,3-b]pyridine
SMILESBrc1cnc2[nH]ccc2c1.Cc1cc(Br)cnc1/N=C/N(C)C
InChIInChI=1S/C9H12BrN3.C7H5BrN2/c1-7-4-8(10)5-11-9(7)12-6-13(2)3;8-6-3-5-1-2-9-7(5)10-4-6/h4-6H,1-3H3;1-4H,(H,9,10)/b12-6+;
InChIKeyGOVMCLRTXOIHDC-WXIWBVQFSA-N
MW439.16 g/mol
LogP4.70
Rot. Bonds2

About N'-(5-bromo-3-methyl-2-pyridinyl)-N,N-dimethylmethanimidamide;5-bromo-1H-pyrrolo[2,3-b]pyridine

N'-(5-bromo-3-methyl-2-pyridinyl)-N,N-dimethylmethanimidamide;5-bromo-1H-pyrrolo[2,3-b]pyridine (PubChem CID 158320931) has the molecular formula C16H17Br2N5 and a molecular weight of 439.16 g/mol. Its IUPAC name is N'-(5-bromo-3-methyl-2-pyridinyl)-N,N-dimethylmethanimidamide;5-bromo-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound NameN'-(5-bromo-3-methyl-2-pyridinyl)-N,N-dimethylmethanimidamide;5-bromo-1H-pyrrolo[2,3-b]pyridine
PubChem CID158320931
Molecular FormulaC16H17Br2N5
Molecular Weight439.16 g/mol
Exact Mass436.99
IUPAC NameN'-(5-bromo-3-methyl-2-pyridinyl)-N,N-dimethylmethanimidamide;5-bromo-1H-pyrrolo[2,3-b]pyridine
SMILESBrc1cnc2[nH]ccc2c1.Cc1cc(Br)cnc1/N=C/N(C)C
InChIInChI=1S/C9H12BrN3.C7H5BrN2/c1-7-4-8(10)5-11-9(7)12-6-13(2)3;8-6-3-5-1-2-9-7(5)10-4-6/h4-6H,1-3H3;1-4H,(H,9,10)/b12-6+;
InChIKeyGOVMCLRTXOIHDC-WXIWBVQFSA-N
XLogP4.70
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.16
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1H-Pyrrolo(2,3-b)pyridine
CID 9222
Rolodine
CID 5359646
5-(1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-N-((4-(trifluoromethyl)phenyl)methyl)pyridin-2-amine
CID 11545419
3-[[4-(4-iodophenyl)-1-piperazinyl]methyl]-1H-Pyrrolo[2,3-b]pyridine
CID 6603897
(S)-N-(3-bromophenyl)-N'-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
CID 44477445
5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
CID 135283800
4-(1H-Pyrrolo[2,3-B]pyridin-3-YL)pyrimidin-2-amine
CID 11637090
3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
CID 60155996
4-(3-fluoranylpyridin-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
CID 70728319
6-(2-{3-(Aminomethyl)-5-[2-(1h-Pyrrolo[2,3-B]pyridin-6-Yl)ethyl]phenyl}ethyl)-4-Methylpyridin-2-Amine
CID 86346622
trans-N1-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl)cyclohexane-1,4-diamine
CID 44415997
5-(2-amino-4-pyridinyl)-N-benzyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 135283795

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-3-methyl-2-pyridinyl)-N,N-dimethylmethanimidamide;5-bromo-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of N'-(5-bromo-3-methyl-2-pyridinyl)-N,N-dimethylmethanimidamide;5-bromo-1H-pyrrolo[2,3-b]pyridine (CID 158320931) is N'-(5-bromo-3-methyl-2-pyridinyl)-N,N-dimethylmethanimidamide;5-bromo-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for N'-(5-bromo-3-methyl-2-pyridinyl)-N,N-dimethylmethanimidamide;5-bromo-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for N'-(5-bromo-3-methyl-2-pyridinyl)-N,N-dimethylmethanimidamide;5-bromo-1H-pyrrolo[2,3-b]pyridine is Brc1cnc2[nH]ccc2c1.Cc1cc(Br)cnc1/N=C/N(C)C.
What is the InChIKey of N'-(5-bromo-3-methyl-2-pyridinyl)-N,N-dimethylmethanimidamide;5-bromo-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is GOVMCLRTXOIHDC-WXIWBVQFSA-N. The full InChI is InChI=1S/C9H12BrN3.C7H5BrN2/c1-7-4-8(10)5-11-9(7)12-6-13(2)3;8-6-3-5-1-2-9-7(5)10-4-6/h4-6H,1-3H3;1-4H,(H,9,10)/b12-6+;.
What are the key properties of N'-(5-bromo-3-methyl-2-pyridinyl)-N,N-dimethylmethanimidamide;5-bromo-1H-pyrrolo[2,3-b]pyridine?
N'-(5-bromo-3-methyl-2-pyridinyl)-N,N-dimethylmethanimidamide;5-bromo-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 439.16 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-3-methyl-2-pyridinyl)-N,N-dimethylmethanimidamide;5-bromo-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158320931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).