(4-methylpiperazin-1-yl)-[4-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]methanone

C27H29N7O2S — CID 59262771

IUPAC(4-methylpiperazin-1-yl)-[4-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc4ccc5sc(C(=O)N6CCNCC6)cc5c4n3)cc2)CC1
InChIInChI=1S/C27H29N7O2S/c1-32-12-14-34(15-13-32)25(35)18-2-5-20(6-3-18)30-27-29-17-19-4-7-22-21(24(19)31-27)16-23(37-22)26(36)33-10-8-28-9-11-33/h2-7,16-17,28H,8-15H2,1H3,(H,29,30,31)
InChIKeyXNOXJDBUKDKMPI-UHFFFAOYSA-N
MW515.64 g/mol
LogP3.02
Rot. Bonds4

About (4-methylpiperazin-1-yl)-[4-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]methanone

(4-methylpiperazin-1-yl)-[4-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]methanone (PubChem CID 59262771) has the molecular formula C27H29N7O2S and a molecular weight of 515.64 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]methanone
PubChem CID59262771
Molecular FormulaC27H29N7O2S
Molecular Weight515.64 g/mol
Exact Mass515.21
IUPAC Name(4-methylpiperazin-1-yl)-[4-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc4ccc5sc(C(=O)N6CCNCC6)cc5c4n3)cc2)CC1
InChIInChI=1S/C27H29N7O2S/c1-32-12-14-34(15-13-32)25(35)18-2-5-20(6-3-18)30-27-29-17-19-4-7-22-21(24(19)31-27)16-23(37-22)26(36)33-10-8-28-9-11-33/h2-7,16-17,28H,8-15H2,1H3,(H,29,30,31)
InChIKeyXNOXJDBUKDKMPI-UHFFFAOYSA-N
XLogP3.02
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4-methylpiperazin-1-yl)-[4-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]methanone (CID 59262771) is (4-methylpiperazin-1-yl)-[4-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]methanone is CN1CCN(C(=O)c2ccc(Nc3ncc4ccc5sc(C(=O)N6CCNCC6)cc5c4n3)cc2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]methanone?
The InChIKey is XNOXJDBUKDKMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2S/c1-32-12-14-34(15-13-32)25(35)18-2-5-20(6-3-18)30-27-29-17-19-4-7-22-21(24(19)31-27)16-23(37-22)26(36)33-10-8-28-9-11-33/h2-7,16-17,28H,8-15H2,1H3,(H,29,30,31).
What are the key properties of (4-methylpiperazin-1-yl)-[4-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]methanone?
(4-methylpiperazin-1-yl)-[4-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]methanone has a molecular weight of 515.64 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 59262771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).