1-[5-methyl-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile

C21H19N7O — CID 178115514

IUPAC1-[5-methyl-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile
SMILESCc1cc2cc(Nc3ccnn4cc(C(=O)N5CC(C#N)C5)c(C)c34)cnc2[nH]1
InChIInChI=1S/C21H19N7O/c1-12-5-15-6-16(8-23-20(15)25-12)26-18-3-4-24-28-11-17(13(2)19(18)28)21(29)27-9-14(7-22)10-27/h3-6,8,11,14,26H,9-10H2,1-2H3,(H,23,25)
InChIKeyGTXMSWTZNRLMPN-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.17
Rot. Bonds3

About 1-[5-methyl-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile

1-[5-methyl-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile (PubChem CID 178115514) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-[5-methyl-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[5-methyl-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile
PubChem CID178115514
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name1-[5-methyl-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile
SMILESCc1cc2cc(Nc3ccnn4cc(C(=O)N5CC(C#N)C5)c(C)c34)cnc2[nH]1
InChIInChI=1S/C21H19N7O/c1-12-5-15-6-16(8-23-20(15)25-12)26-18-3-4-24-28-11-17(13(2)19(18)28)21(29)27-9-14(7-22)10-27/h3-6,8,11,14,26H,9-10H2,1-2H3,(H,23,25)
InChIKeyGTXMSWTZNRLMPN-UHFFFAOYSA-N
XLogP3.17
TPSA102.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[5-methyl-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[5-methyl-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile (CID 178115514) is 1-[5-methyl-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[5-methyl-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[5-methyl-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile is Cc1cc2cc(Nc3ccnn4cc(C(=O)N5CC(C#N)C5)c(C)c34)cnc2[nH]1.
What is the InChIKey of 1-[5-methyl-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile?
The InChIKey is GTXMSWTZNRLMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c1-12-5-15-6-16(8-23-20(15)25-12)26-18-3-4-24-28-11-17(13(2)19(18)28)21(29)27-9-14(7-22)10-27/h3-6,8,11,14,26H,9-10H2,1-2H3,(H,23,25).
What are the key properties of 1-[5-methyl-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile?
1-[5-methyl-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile has a molecular weight of 385.43 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 178115514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).