2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]-1-oxophthalazin-6-yl]-2-methylpropanenitrile

C36H38N8O3 — CID 144587623

IUPAC2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]-1-oxophthalazin-6-yl]-2-methylpropanenitrile
SMILESCc1c(-c2cc(Nc3ccc(OC(C)(C)CN4CCC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C#N)ccc2c1=O
InChIInChI=1S/C36H38N8O3/c1-23-27(9-7-10-31(23)44-33(45)28-13-11-25(35(2,3)21-37)17-24(28)19-39-44)29-18-30(34(46)42(6)41-29)40-32-14-12-26(20-38-32)47-36(4,5)22-43-15-8-16-43/h7,9-14,17-20H,8,15-16,22H2,1-6H3,(H,38,40)
InChIKeyIVMOECRIQYKFIX-UHFFFAOYSA-N
MW630.75 g/mol
LogP5.26
Rot. Bonds9

About 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]-1-oxophthalazin-6-yl]-2-methylpropanenitrile

2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]-1-oxophthalazin-6-yl]-2-methylpropanenitrile (PubChem CID 144587623) has the molecular formula C36H38N8O3 and a molecular weight of 630.75 g/mol. Its IUPAC name is 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]-1-oxophthalazin-6-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]-1-oxophthalazin-6-yl]-2-methylpropanenitrile
PubChem CID144587623
Molecular FormulaC36H38N8O3
Molecular Weight630.75 g/mol
Exact Mass630.31
IUPAC Name2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]-1-oxophthalazin-6-yl]-2-methylpropanenitrile
SMILESCc1c(-c2cc(Nc3ccc(OC(C)(C)CN4CCC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C#N)ccc2c1=O
InChIInChI=1S/C36H38N8O3/c1-23-27(9-7-10-31(23)44-33(45)28-13-11-25(35(2,3)21-37)17-24(28)19-39-44)29-18-30(34(46)42(6)41-29)40-32-14-12-26(20-38-32)47-36(4,5)22-43-15-8-16-43/h7,9-14,17-20H,8,15-16,22H2,1-6H3,(H,38,40)
InChIKeyIVMOECRIQYKFIX-UHFFFAOYSA-N
XLogP5.26
TPSA130.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]-1-oxophthalazin-6-yl]-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]-1-oxophthalazin-6-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]-1-oxophthalazin-6-yl]-2-methylpropanenitrile (CID 144587623) is 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]-1-oxophthalazin-6-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]-1-oxophthalazin-6-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]-1-oxophthalazin-6-yl]-2-methylpropanenitrile is Cc1c(-c2cc(Nc3ccc(OC(C)(C)CN4CCC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C#N)ccc2c1=O.
What is the InChIKey of 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]-1-oxophthalazin-6-yl]-2-methylpropanenitrile?
The InChIKey is IVMOECRIQYKFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N8O3/c1-23-27(9-7-10-31(23)44-33(45)28-13-11-25(35(2,3)21-37)17-24(28)19-39-44)29-18-30(34(46)42(6)41-29)40-32-14-12-26(20-38-32)47-36(4,5)22-43-15-8-16-43/h7,9-14,17-20H,8,15-16,22H2,1-6H3,(H,38,40).
What are the key properties of 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]-1-oxophthalazin-6-yl]-2-methylpropanenitrile?
2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]-1-oxophthalazin-6-yl]-2-methylpropanenitrile has a molecular weight of 630.75 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-methylphenyl]-1-oxophthalazin-6-yl]-2-methylpropanenitrile is sourced from PubChem (CID 144587623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).