5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

C26H26F3N7O2 — CID 57340660

IUPAC5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H26F3N7O2/c1-33-10-12-36(13-11-33)24(38)17-9-8-16(14-19(17)26(27,28)29)31-25-30-15-21-22(32-25)34(2)20-7-5-4-6-18(20)23(37)35(21)3/h4-9,14-15H,10-13H2,1-3H3,(H,30,31,32)
InChIKeyXEUIIWAFFDHEEJ-UHFFFAOYSA-N
MW525.54 g/mol
LogP3.98
Rot. Bonds3

About 5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 57340660) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is 5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID57340660
Molecular FormulaC26H26F3N7O2
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC Name5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H26F3N7O2/c1-33-10-12-36(13-11-33)24(38)17-9-8-16(14-19(17)26(27,28)29)31-25-30-15-21-22(32-25)34(2)20-7-5-4-6-18(20)23(37)35(21)3/h4-9,14-15H,10-13H2,1-3H3,(H,30,31,32)
InChIKeyXEUIIWAFFDHEEJ-UHFFFAOYSA-N
XLogP3.98
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 57340660) is 5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is CN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1.
What is the InChIKey of 5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is XEUIIWAFFDHEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-33-10-12-36(13-11-33)24(38)17-9-8-16(14-19(17)26(27,28)29)31-25-30-15-21-22(32-25)34(2)20-7-5-4-6-18(20)23(37)35(21)3/h4-9,14-15H,10-13H2,1-3H3,(H,30,31,32).
What are the key properties of 5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 525.54 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 57340660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).