2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]-3-methylpyrido[3,4-d]pyrimidin-4-one

C21H25N9O — CID 126922637

IUPAC2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]-3-methylpyrido[3,4-d]pyrimidin-4-one
SMILESCn1c(NCC2CN(c3ccc4nnc(C(C)(C)C)n4n3)C2)nc2cnccc2c1=O
InChIInChI=1S/C21H25N9O/c1-21(2,3)19-26-25-16-5-6-17(27-30(16)19)29-11-13(12-29)9-23-20-24-15-10-22-8-7-14(15)18(31)28(20)4/h5-8,10,13H,9,11-12H2,1-4H3,(H,23,24)
InChIKeyYDWCWPMITVUCBZ-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.61
Rot. Bonds4

About 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]-3-methylpyrido[3,4-d]pyrimidin-4-one

2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]-3-methylpyrido[3,4-d]pyrimidin-4-one (PubChem CID 126922637) has the molecular formula C21H25N9O and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]-3-methylpyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]-3-methylpyrido[3,4-d]pyrimidin-4-one
PubChem CID126922637
Molecular FormulaC21H25N9O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Name2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]-3-methylpyrido[3,4-d]pyrimidin-4-one
SMILESCn1c(NCC2CN(c3ccc4nnc(C(C)(C)C)n4n3)C2)nc2cnccc2c1=O
InChIInChI=1S/C21H25N9O/c1-21(2,3)19-26-25-16-5-6-17(27-30(16)19)29-11-13(12-29)9-23-20-24-15-10-22-8-7-14(15)18(31)28(20)4/h5-8,10,13H,9,11-12H2,1-4H3,(H,23,24)
InChIKeyYDWCWPMITVUCBZ-UHFFFAOYSA-N
XLogP1.61
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]-3-methylpyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

3-methyl-2-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrido[3,4-d]pyrimidin-4-one
CID 126921073
2,5-dimethyl-6-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrazolo[3,4-d]pyrimidin-4-one
CID 126921063
N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3-methylquinoxalin-2-amine
CID 126922482
6-tert-butyl-N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]pyridazin-3-amine
CID 126922492
1-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 126922614
N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]thian-4-amine
CID 126922606
2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrido[1,2-a]pyrimidin-4-one
CID 126922534
1-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-(quinolin-4-ylmethyl)methanamine
CID 126922517
N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1H-pyrazole-5-carboxamide
CID 126922420
2,5-dimethyl-6-[[1-(6-pyridin-4-ylpyridazin-3-yl)azetidin-3-yl]methylamino]pyrazolo[3,4-d]pyrimidin-4-one
CID 126920175
1-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]cyclohexan-1-ol
CID 126922638
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-methyl-N-[(2-methyltriazol-4-yl)methyl]azetidin-3-amine
CID 126922835

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]-3-methylpyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]-3-methylpyrido[3,4-d]pyrimidin-4-one (CID 126922637) is 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]-3-methylpyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]-3-methylpyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]-3-methylpyrido[3,4-d]pyrimidin-4-one is Cn1c(NCC2CN(c3ccc4nnc(C(C)(C)C)n4n3)C2)nc2cnccc2c1=O.
What is the InChIKey of 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]-3-methylpyrido[3,4-d]pyrimidin-4-one?
The InChIKey is YDWCWPMITVUCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O/c1-21(2,3)19-26-25-16-5-6-17(27-30(16)19)29-11-13(12-29)9-23-20-24-15-10-22-8-7-14(15)18(31)28(20)4/h5-8,10,13H,9,11-12H2,1-4H3,(H,23,24).
What are the key properties of 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]-3-methylpyrido[3,4-d]pyrimidin-4-one?
2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]-3-methylpyrido[3,4-d]pyrimidin-4-one has a molecular weight of 419.49 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]-3-methylpyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 126922637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).