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

C27H29F4N7O — CID 57340679

IUPAC2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-9-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(C)c3cc(F)ccc3C(=O)N4C)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H29F4N7O/c1-4-37-9-11-38(12-10-37)16-17-5-7-19(14-21(17)27(29,30)31)33-26-32-15-23-24(34-26)35(2)22-13-18(28)6-8-20(22)25(39)36(23)3/h5-8,13-15H,4,9-12,16H2,1-3H3,(H,32,33,34)
InChIKeyRAJZNJVNZIBJJX-UHFFFAOYSA-N
MW543.57 g/mol
LogP4.87
Rot. Bonds5

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

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-9-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 57340679) has the molecular formula C27H29F4N7O and a molecular weight of 543.57 g/mol. Its IUPAC name is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-9-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-9-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID57340679
Molecular FormulaC27H29F4N7O
Molecular Weight543.57 g/mol
Exact Mass543.24
IUPAC Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-9-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(C)c3cc(F)ccc3C(=O)N4C)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H29F4N7O/c1-4-37-9-11-38(12-10-37)16-17-5-7-19(14-21(17)27(29,30)31)33-26-32-15-23-24(34-26)35(2)22-13-18(28)6-8-20(22)25(39)36(23)3/h5-8,13-15H,4,9-12,16H2,1-3H3,(H,32,33,34)
InChIKeyRAJZNJVNZIBJJX-UHFFFAOYSA-N
XLogP4.87
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 54.87
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]-9-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-9-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 57340679) is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-9-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-9-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-9-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(C)c3cc(F)ccc3C(=O)N4C)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-9-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is RAJZNJVNZIBJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N7O/c1-4-37-9-11-38(12-10-37)16-17-5-7-19(14-21(17)27(29,30)31)33-26-32-15-23-24(34-26)35(2)22-13-18(28)6-8-20(22)25(39)36(23)3/h5-8,13-15H,4,9-12,16H2,1-3H3,(H,32,33,34).
What are the key properties of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-9-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-9-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 543.57 g/mol, XLogP of 4.87, 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]-9-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 57340679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).