5,11-dimethyl-2-[3-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

C26H29N7O2 — CID 57340669

IUPAC5,11-dimethyl-2-[3-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCc1cc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)ccc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C26H29N7O2/c1-17-15-18(9-10-19(17)25(35)33-13-11-30(2)12-14-33)28-26-27-16-22-23(29-26)31(3)21-8-6-5-7-20(21)24(34)32(22)4/h5-10,15-16H,11-14H2,1-4H3,(H,27,28,29)
InChIKeyPHENCDSAYZNXRO-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.27
Rot. Bonds3

About 5,11-dimethyl-2-[3-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

5,11-dimethyl-2-[3-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 57340669) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 5,11-dimethyl-2-[3-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5,11-dimethyl-2-[3-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID57340669
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name5,11-dimethyl-2-[3-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCc1cc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)ccc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C26H29N7O2/c1-17-15-18(9-10-19(17)25(35)33-13-11-30(2)12-14-33)28-26-27-16-22-23(29-26)31(3)21-8-6-5-7-20(21)24(34)32(22)4/h5-10,15-16H,11-14H2,1-4H3,(H,27,28,29)
InChIKeyPHENCDSAYZNXRO-UHFFFAOYSA-N
XLogP3.27
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,11-dimethyl-2-[3-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5,11-dimethyl-2-[3-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 57340669) is 5,11-dimethyl-2-[3-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5,11-dimethyl-2-[3-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5,11-dimethyl-2-[3-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is Cc1cc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)ccc1C(=O)N1CCN(C)CC1.
What is the InChIKey of 5,11-dimethyl-2-[3-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is PHENCDSAYZNXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-17-15-18(9-10-19(17)25(35)33-13-11-30(2)12-14-33)28-26-27-16-22-23(29-26)31(3)21-8-6-5-7-20(21)24(34)32(22)4/h5-10,15-16H,11-14H2,1-4H3,(H,27,28,29).
What are the key properties of 5,11-dimethyl-2-[3-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
5,11-dimethyl-2-[3-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 471.57 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dimethyl-2-[3-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 57340669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).