2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C26H29N7O2 — CID 57340655

IUPAC2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1
InChIInChI=1S/C26H29N7O2/c1-4-32-13-15-33(16-14-32)24(34)18-9-11-19(12-10-18)28-26-27-17-22-23(29-26)30(2)21-8-6-5-7-20(21)25(35)31(22)3/h5-12,17H,4,13-16H2,1-3H3,(H,27,28,29)
InChIKeyQDKAHXFKNDNBHM-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.36
Rot. Bonds4

About 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 57340655) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID57340655
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1
InChIInChI=1S/C26H29N7O2/c1-4-32-13-15-33(16-14-32)24(34)18-9-11-19(12-10-18)28-26-27-17-22-23(29-26)30(2)21-8-6-5-7-20(21)25(35)31(22)3/h5-12,17H,4,13-16H2,1-3H3,(H,27,28,29)
InChIKeyQDKAHXFKNDNBHM-UHFFFAOYSA-N
XLogP3.36
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 57340655) is 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CCN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1.
What is the InChIKey of 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is QDKAHXFKNDNBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-4-32-13-15-33(16-14-32)24(34)18-9-11-19(12-10-18)28-26-27-17-22-23(29-26)30(2)21-8-6-5-7-20(21)25(35)31(22)3/h5-12,17H,4,13-16H2,1-3H3,(H,27,28,29).
What are the key properties of 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 471.57 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 57340655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).