methyl-[1-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]cyanamide

C18H19N7 — CID 122421446

IUPACmethyl-[1-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]cyanamide
SMILESCNc1cncc(-c2c[nH]c3ncc(N4CC(N(C)C#N)C4)cc23)c1
InChIInChI=1S/C18H19N7/c1-20-13-3-12(5-21-6-13)17-8-23-18-16(17)4-14(7-22-18)25-9-15(10-25)24(2)11-19/h3-8,15,20H,9-10H2,1-2H3,(H,22,23)
InChIKeyKNLCJZXAOFDCPB-UHFFFAOYSA-N
MW333.40 g/mol
LogP2.27
Rot. Bonds4

About methyl-[1-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]cyanamide

methyl-[1-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]cyanamide (PubChem CID 122421446) has the molecular formula C18H19N7 and a molecular weight of 333.40 g/mol. Its IUPAC name is methyl-[1-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]cyanamide.

Molecular Properties

Compound Namemethyl-[1-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]cyanamide
PubChem CID122421446
Molecular FormulaC18H19N7
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Namemethyl-[1-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]cyanamide
SMILESCNc1cncc(-c2c[nH]c3ncc(N4CC(N(C)C#N)C4)cc23)c1
InChIInChI=1S/C18H19N7/c1-20-13-3-12(5-21-6-13)17-8-23-18-16(17)4-14(7-22-18)25-9-15(10-25)24(2)11-19/h3-8,15,20H,9-10H2,1-2H3,(H,22,23)
InChIKeyKNLCJZXAOFDCPB-UHFFFAOYSA-N
XLogP2.27
TPSA83.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-[1-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]cyanamide?
The IUPAC name of methyl-[1-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]cyanamide (CID 122421446) is methyl-[1-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]cyanamide.
What is the SMILES notation for methyl-[1-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]cyanamide?
The canonical SMILES for methyl-[1-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]cyanamide is CNc1cncc(-c2c[nH]c3ncc(N4CC(N(C)C#N)C4)cc23)c1.
What is the InChIKey of methyl-[1-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]cyanamide?
The InChIKey is KNLCJZXAOFDCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7/c1-20-13-3-12(5-21-6-13)17-8-23-18-16(17)4-14(7-22-18)25-9-15(10-25)24(2)11-19/h3-8,15,20H,9-10H2,1-2H3,(H,22,23).
What are the key properties of methyl-[1-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]cyanamide?
methyl-[1-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]cyanamide has a molecular weight of 333.40 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[1-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]cyanamide is sourced from PubChem (CID 122421446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).