2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C27H31N7O2 — CID 57340656

IUPAC2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCN1CCN(C(=O)Cc2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1
InChIInChI=1S/C27H31N7O2/c1-4-33-13-15-34(16-14-33)24(35)17-19-9-11-20(12-10-19)29-27-28-18-23-25(30-27)31(2)22-8-6-5-7-21(22)26(36)32(23)3/h5-12,18H,4,13-17H2,1-3H3,(H,28,29,30)
InChIKeyVIVMIDXUVLTISY-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.28
Rot. Bonds5

About 2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 57340656) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID57340656
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCN1CCN(C(=O)Cc2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1
InChIInChI=1S/C27H31N7O2/c1-4-33-13-15-34(16-14-33)24(35)17-19-9-11-20(12-10-19)29-27-28-18-23-25(30-27)31(2)22-8-6-5-7-21(22)26(36)32(23)3/h5-12,18H,4,13-17H2,1-3H3,(H,28,29,30)
InChIKeyVIVMIDXUVLTISY-UHFFFAOYSA-N
XLogP3.28
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 57340656) is 2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CCN1CCN(C(=O)Cc2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is VIVMIDXUVLTISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-4-33-13-15-34(16-14-33)24(35)17-19-9-11-20(12-10-19)29-27-28-18-23-25(30-27)31(2)22-8-6-5-7-21(22)26(36)32(23)3/h5-12,18H,4,13-17H2,1-3H3,(H,28,29,30).
What are the key properties of 2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 485.59 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 57340656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).