9-ethyl-2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

C22H27N9OS — CID 164834463

IUPAC9-ethyl-2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc21
InChIInChI=1S/C22H27N9OS/c1-5-31-16-13-24-22(27-19(16)29(4)21-18(20(31)32)25-14(2)33-21)26-17-7-6-15(12-23-17)30-10-8-28(3)9-11-30/h6-7,12-13H,5,8-11H2,1-4H3,(H,23,24,26,27)
InChIKeyNLHJSCDTRHRBID-UHFFFAOYSA-N
MW465.59 g/mol
LogP2.88
Rot. Bonds4

About 9-ethyl-2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

9-ethyl-2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (PubChem CID 164834463) has the molecular formula C22H27N9OS and a molecular weight of 465.59 g/mol. Its IUPAC name is 9-ethyl-2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.

Molecular Properties

Compound Name9-ethyl-2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
PubChem CID164834463
Molecular FormulaC22H27N9OS
Molecular Weight465.59 g/mol
Exact Mass465.21
IUPAC Name9-ethyl-2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc21
InChIInChI=1S/C22H27N9OS/c1-5-31-16-13-24-22(27-19(16)29(4)21-18(20(31)32)25-14(2)33-21)26-17-7-6-15(12-23-17)30-10-8-28(3)9-11-30/h6-7,12-13H,5,8-11H2,1-4H3,(H,23,24,26,27)
InChIKeyNLHJSCDTRHRBID-UHFFFAOYSA-N
XLogP2.88
TPSA93.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 9-ethyl-2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one with MolForge

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

Launch Full Analysis

Related Compounds

2,5,9-trimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 162515951
2-ethyl-5,9-dimethyl-13-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 167551121
9-ethyl-2,5-dimethyl-13-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 164834475
4-[(9-ethyl-2,5-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-N-methylbenzamide
CID 164834473
2,5,9-trimethyl-13-[2-methyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 167562852
2,9-diethyl-5-methyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 167570133
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]thieno[3,2-d]pyrimidin-2-amine
CID 151602434
13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 167634657
13-[2-methoxy-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155721825
13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 164834495
13-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 164834503
2,5-dimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-thia-2,6,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5-ethyl-2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 167638031

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The IUPAC name of 9-ethyl-2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (CID 164834463) is 9-ethyl-2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.
What is the SMILES notation for 9-ethyl-2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The canonical SMILES for 9-ethyl-2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is CCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc21.
What is the InChIKey of 9-ethyl-2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The InChIKey is NLHJSCDTRHRBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9OS/c1-5-31-16-13-24-22(27-19(16)29(4)21-18(20(31)32)25-14(2)33-21)26-17-7-6-15(12-23-17)30-10-8-28(3)9-11-30/h6-7,12-13H,5,8-11H2,1-4H3,(H,23,24,26,27).
What are the key properties of 9-ethyl-2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
9-ethyl-2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one has a molecular weight of 465.59 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is sourced from PubChem (CID 164834463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).