2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,9,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C28H32F3N7O — CID 57340678

IUPAC2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,9,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(C)c3cc(C)ccc3C(=O)N4C)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H32F3N7O/c1-5-37-10-12-38(13-11-37)17-19-7-8-20(15-22(19)28(29,30)31)33-27-32-16-24-25(34-27)35(3)23-14-18(2)6-9-21(23)26(39)36(24)4/h6-9,14-16H,5,10-13,17H2,1-4H3,(H,32,33,34)
InChIKeyNESZTHUOBRFWLA-UHFFFAOYSA-N
MW539.61 g/mol
LogP5.04
Rot. Bonds5

About 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,9,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,9,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 57340678) has the molecular formula C28H32F3N7O and a molecular weight of 539.61 g/mol. Its IUPAC name is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,9,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,9,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID57340678
Molecular FormulaC28H32F3N7O
Molecular Weight539.61 g/mol
Exact Mass539.26
IUPAC Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,9,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(C)c3cc(C)ccc3C(=O)N4C)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H32F3N7O/c1-5-37-10-12-38(13-11-37)17-19-7-8-20(15-22(19)28(29,30)31)33-27-32-16-24-25(34-27)35(3)23-14-18(2)6-9-21(23)26(39)36(24)4/h6-9,14-16H,5,10-13,17H2,1-4H3,(H,32,33,34)
InChIKeyNESZTHUOBRFWLA-UHFFFAOYSA-N
XLogP5.04
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,9,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,9,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 57340678) is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,9,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,9,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,9,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(C)c3cc(C)ccc3C(=O)N4C)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,9,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is NESZTHUOBRFWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O/c1-5-37-10-12-38(13-11-37)17-19-7-8-20(15-22(19)28(29,30)31)33-27-32-16-24-25(34-27)35(3)23-14-18(2)6-9-21(23)26(39)36(24)4/h6-9,14-16H,5,10-13,17H2,1-4H3,(H,32,33,34).
What are the key properties of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,9,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,9,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 539.61 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5,9,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 57340678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).