5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

C22H20N6O — CID 158410845

IUPAC5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESC=C1Cc2cc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)ccc2N1
InChIInChI=1S/C22H20N6O/c1-13-10-14-11-15(8-9-17(14)24-13)25-22-23-12-19-20(26-22)27(2)18-7-5-4-6-16(18)21(29)28(19)3/h4-9,11-12,24H,1,10H2,2-3H3,(H,23,25,26)
InChIKeyADITXFYODDBCNP-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.06
Rot. Bonds2

About 5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 158410845) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID158410845
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESC=C1Cc2cc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)ccc2N1
InChIInChI=1S/C22H20N6O/c1-13-10-14-11-15(8-9-17(14)24-13)25-22-23-12-19-20(26-22)27(2)18-7-5-4-6-16(18)21(29)28(19)3/h4-9,11-12,24H,1,10H2,2-3H3,(H,23,25,26)
InChIKeyADITXFYODDBCNP-UHFFFAOYSA-N
XLogP4.06
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 118684131
5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 57340661
4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide
CID 129162811
9-chloro-5,11-dimethyl-2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 162026501
sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide
CID 164942192
5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 86268637
5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 118684153
2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 153337342
sodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide
CID 164942185
2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843770
3-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyanilino]-3-oxopropanoic acid
CID 170453266
5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 145360460

Frequently Asked Questions

What is the IUPAC name of 5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 158410845) is 5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is C=C1Cc2cc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)ccc2N1.
What is the InChIKey of 5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is ADITXFYODDBCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c1-13-10-14-11-15(8-9-17(14)24-13)25-22-23-12-19-20(26-22)27(2)18-7-5-4-6-16(18)21(29)28(19)3/h4-9,11-12,24H,1,10H2,2-3H3,(H,23,25,26).
What are the key properties of 5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 384.44 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 158410845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).