5,6-dimethyl-N-[[1-(6-pyridin-4-ylpyridazin-3-yl)azetidin-3-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine

C21H22N8 — CID 126920177

IUPAC5,6-dimethyl-N-[[1-(6-pyridin-4-ylpyridazin-3-yl)azetidin-3-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1cc2ncnc(NCC3CN(c4ccc(-c5ccncc5)nn4)C3)c2n1C
InChIInChI=1S/C21H22N8/c1-14-9-18-20(28(14)2)21(25-13-24-18)23-10-15-11-29(12-15)19-4-3-17(26-27-19)16-5-7-22-8-6-16/h3-9,13,15H,10-12H2,1-2H3,(H,23,24,25)
InChIKeyWCRKJJFEXCEBAO-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.68
Rot. Bonds5

About 5,6-dimethyl-N-[[1-(6-pyridin-4-ylpyridazin-3-yl)azetidin-3-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine

5,6-dimethyl-N-[[1-(6-pyridin-4-ylpyridazin-3-yl)azetidin-3-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 126920177) has the molecular formula C21H22N8 and a molecular weight of 386.46 g/mol. Its IUPAC name is 5,6-dimethyl-N-[[1-(6-pyridin-4-ylpyridazin-3-yl)azetidin-3-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5,6-dimethyl-N-[[1-(6-pyridin-4-ylpyridazin-3-yl)azetidin-3-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID126920177
Molecular FormulaC21H22N8
Molecular Weight386.46 g/mol
Exact Mass386.20
IUPAC Name5,6-dimethyl-N-[[1-(6-pyridin-4-ylpyridazin-3-yl)azetidin-3-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1cc2ncnc(NCC3CN(c4ccc(-c5ccncc5)nn4)C3)c2n1C
InChIInChI=1S/C21H22N8/c1-14-9-18-20(28(14)2)21(25-13-24-18)23-10-15-11-29(12-15)19-4-3-17(26-27-19)16-5-7-22-8-6-16/h3-9,13,15H,10-12H2,1-2H3,(H,23,24,25)
InChIKeyWCRKJJFEXCEBAO-UHFFFAOYSA-N
XLogP2.68
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-N-[[1-(6-pyridin-4-ylpyridazin-3-yl)azetidin-3-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 5,6-dimethyl-N-[[1-(6-pyridin-4-ylpyridazin-3-yl)azetidin-3-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine (CID 126920177) is 5,6-dimethyl-N-[[1-(6-pyridin-4-ylpyridazin-3-yl)azetidin-3-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 5,6-dimethyl-N-[[1-(6-pyridin-4-ylpyridazin-3-yl)azetidin-3-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 5,6-dimethyl-N-[[1-(6-pyridin-4-ylpyridazin-3-yl)azetidin-3-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine is Cc1cc2ncnc(NCC3CN(c4ccc(-c5ccncc5)nn4)C3)c2n1C.
What is the InChIKey of 5,6-dimethyl-N-[[1-(6-pyridin-4-ylpyridazin-3-yl)azetidin-3-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is WCRKJJFEXCEBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8/c1-14-9-18-20(28(14)2)21(25-13-24-18)23-10-15-11-29(12-15)19-4-3-17(26-27-19)16-5-7-22-8-6-16/h3-9,13,15H,10-12H2,1-2H3,(H,23,24,25).
What are the key properties of 5,6-dimethyl-N-[[1-(6-pyridin-4-ylpyridazin-3-yl)azetidin-3-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
5,6-dimethyl-N-[[1-(6-pyridin-4-ylpyridazin-3-yl)azetidin-3-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 386.46 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-N-[[1-(6-pyridin-4-ylpyridazin-3-yl)azetidin-3-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 126920177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).