5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C26H31N7O2 — CID 134457974

IUPAC5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc21
InChIInChI=1S/C26H31N7O2/c1-5-33-22-17-27-26(29-24(22)31(3)21-9-7-6-8-19(21)25(33)34)28-20-11-10-18(16-23(20)35-4)32-14-12-30(2)13-15-32/h6-11,16-17H,5,12-15H2,1-4H3,(H,27,28,29)
InChIKeyREPCEIPSIPNRSG-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.73
Rot. Bonds5

About 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one

5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 134457974) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID134457974
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc21
InChIInChI=1S/C26H31N7O2/c1-5-33-22-17-27-26(29-24(22)31(3)21-9-7-6-8-19(21)25(33)34)28-20-11-10-18(16-23(20)35-4)32-14-12-30(2)13-15-32/h6-11,16-17H,5,12-15H2,1-4H3,(H,27,28,29)
InChIKeyREPCEIPSIPNRSG-UHFFFAOYSA-N
XLogP3.73
TPSA77.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 134457974) is 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc21.
What is the InChIKey of 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is REPCEIPSIPNRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-5-33-22-17-27-26(29-24(22)31(3)21-9-7-6-8-19(21)25(33)34)28-20-11-10-18(16-23(20)35-4)32-14-12-30(2)13-15-32/h6-11,16-17H,5,12-15H2,1-4H3,(H,27,28,29).
What are the key properties of 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 473.58 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 134457974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).