2-(2-methoxy-4-morpholin-4-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C24H26N6O3 — CID 46844092

IUPAC2-(2-methoxy-4-morpholin-4-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(N2CCOCC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C24H26N6O3/c1-28-19-7-5-4-6-17(19)23(31)29(2)20-15-25-24(27-22(20)28)26-18-9-8-16(14-21(18)32-3)30-10-12-33-13-11-30/h4-9,14-15H,10-13H2,1-3H3,(H,25,26,27)
InChIKeyWUWXJIFZTHONGM-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.42
Rot. Bonds4

About 2-(2-methoxy-4-morpholin-4-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-(2-methoxy-4-morpholin-4-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 46844092) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-(2-methoxy-4-morpholin-4-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-(2-methoxy-4-morpholin-4-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID46844092
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name2-(2-methoxy-4-morpholin-4-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(N2CCOCC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C24H26N6O3/c1-28-19-7-5-4-6-17(19)23(31)29(2)20-15-25-24(27-22(20)28)26-18-9-8-16(14-21(18)32-3)30-10-12-33-13-11-30/h4-9,14-15H,10-13H2,1-3H3,(H,25,26,27)
InChIKeyWUWXJIFZTHONGM-UHFFFAOYSA-N
XLogP3.42
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(2-methoxy-4-morpholin-4-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

Rociletinib
CID 57335384
Vs-4718
CID 25073775
2-((5-chloro-2-((2-methoxy-4-morpholin-4-ylphenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide
CID 9934347
Xmd17-109
CID 71604307
Xmd8-92
CID 46843772
Lrrk2-IN-1
CID 46843906
6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 5,11-dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-
CID 53322923
Jak3-IN-1
CID 92042864
2-[2-Ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 122705989
Dclk1-IN-1
CID 134457640
p-(18F)MPPF
CID 5352127
2-Fluoro-6-{[2-({2-Methoxy-4-[4-(1-Methylethyl)piperazin-1-Yl]phenyl}amino)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl]amino}benzamide
CID 25113170

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-morpholin-4-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-(2-methoxy-4-morpholin-4-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 46844092) is 2-(2-methoxy-4-morpholin-4-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-(2-methoxy-4-morpholin-4-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-(2-methoxy-4-morpholin-4-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is COc1cc(N2CCOCC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.
What is the InChIKey of 2-(2-methoxy-4-morpholin-4-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is WUWXJIFZTHONGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-28-19-7-5-4-6-17(19)23(31)29(2)20-15-25-24(27-22(20)28)26-18-9-8-16(14-21(18)32-3)30-10-12-33-13-11-30/h4-9,14-15H,10-13H2,1-3H3,(H,25,26,27).
What are the key properties of 2-(2-methoxy-4-morpholin-4-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-(2-methoxy-4-morpholin-4-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 446.51 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-morpholin-4-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 46844092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).