5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C28H29N7OS — CID 86270239

IUPAC5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccc(-c5cccs5)cc3C(=O)N4C)cc2)CC1
InChIInChI=1S/C28H29N7OS/c1-32-12-14-35(15-13-32)21-9-7-20(8-10-21)30-28-29-18-24-26(31-28)33(2)23-11-6-19(25-5-4-16-37-25)17-22(23)27(36)34(24)3/h4-11,16-18H,12-15H2,1-3H3,(H,29,30,31)
InChIKeyXYPBTDOXGOKNDR-UHFFFAOYSA-N
MW511.66 g/mol
LogP5.06
Rot. Bonds4

About 5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one

5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 86270239) has the molecular formula C28H29N7OS and a molecular weight of 511.66 g/mol. Its IUPAC name is 5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID86270239
Molecular FormulaC28H29N7OS
Molecular Weight511.66 g/mol
Exact Mass511.22
IUPAC Name5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccc(-c5cccs5)cc3C(=O)N4C)cc2)CC1
InChIInChI=1S/C28H29N7OS/c1-32-12-14-35(15-13-32)21-9-7-20(8-10-21)30-28-29-18-24-26(31-28)33(2)23-11-6-19(25-5-4-16-37-25)17-22(23)27(36)34(24)3/h4-11,16-18H,12-15H2,1-3H3,(H,29,30,31)
InChIKeyXYPBTDOXGOKNDR-UHFFFAOYSA-N
XLogP5.06
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 86270239) is 5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccc(-c5cccs5)cc3C(=O)N4C)cc2)CC1.
What is the InChIKey of 5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is XYPBTDOXGOKNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7OS/c1-32-12-14-35(15-13-32)21-9-7-20(8-10-21)30-28-29-18-24-26(31-28)33(2)23-11-6-19(25-5-4-16-37-25)17-22(23)27(36)34(24)3/h4-11,16-18H,12-15H2,1-3H3,(H,29,30,31).
What are the key properties of 5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 511.66 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 86270239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).