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

C26H31N7O2 — CID 46843543

IUPAC2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(C)c2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C26H31N7O2/c1-17-23-24(31(3)21-9-7-6-8-19(21)25(34)32(23)4)29-26(27-17)28-20-11-10-18(16-22(20)35-5)33-14-12-30(2)13-15-33/h6-11,16H,12-15H2,1-5H3,(H,27,28,29)
InChIKeyOXTSNXXVWGKOMB-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.65
Rot. Bonds4

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

2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 46843543) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID46843543
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(C)c2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C26H31N7O2/c1-17-23-24(31(3)21-9-7-6-8-19(21)25(34)32(23)4)29-26(27-17)28-20-11-10-18(16-22(20)35-5)33-14-12-30(2)13-15-33/h6-11,16H,12-15H2,1-5H3,(H,27,28,29)
InChIKeyOXTSNXXVWGKOMB-UHFFFAOYSA-N
XLogP3.65
TPSA77.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 46843543) is 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is COc1cc(N2CCN(C)CC2)ccc1Nc1nc(C)c2c(n1)N(C)c1ccccc1C(=O)N2C.
What is the InChIKey of 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is OXTSNXXVWGKOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-17-23-24(31(3)21-9-7-6-8-19(21)25(34)32(23)4)29-26(27-17)28-20-11-10-18(16-22(20)35-5)33-14-12-30(2)13-15-33/h6-11,16H,12-15H2,1-5H3,(H,27,28,29).
What are the key properties of 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 473.58 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 46843543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).