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

C21H25N9OS — CID 162515951

IUPAC2,5,9-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
SMILESCc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc1N(C)C2=O
InChIInChI=1S/C21H25N9OS/c1-13-24-17-19(31)28(3)15-12-23-21(26-18(15)29(4)20(17)32-13)25-16-6-5-14(11-22-16)30-9-7-27(2)8-10-30/h5-6,11-12H,7-10H2,1-4H3,(H,22,23,25,26)
InChIKeyFMQBPIGGMNFQTI-UHFFFAOYSA-N
MW451.56 g/mol
LogP2.49
Rot. Bonds3

About 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

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 (PubChem CID 162515951) has the molecular formula C21H25N9OS and a molecular weight of 451.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5,9-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
PubChem CID162515951
Molecular FormulaC21H25N9OS
Molecular Weight451.56 g/mol
Exact Mass451.19
IUPAC Name2,5,9-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
SMILESCc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc1N(C)C2=O
InChIInChI=1S/C21H25N9OS/c1-13-24-17-19(31)28(3)15-12-23-21(26-18(15)29(4)20(17)32-13)25-16-6-5-14(11-22-16)30-9-7-27(2)8-10-30/h5-6,11-12H,7-10H2,1-4H3,(H,22,23,25,26)
InChIKeyFMQBPIGGMNFQTI-UHFFFAOYSA-N
XLogP2.49
TPSA93.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-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
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-[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
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]thieno[3,2-d]pyrimidin-2-amine
CID 151602434
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
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
13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,9-dimethyl-5-(trifluoromethyl)-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 155287641
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-(2-ethylpiperidin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbaldehyde
CID 166686063
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc1N(C)C2=O.
What is the InChIKey of 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?
The InChIKey is FMQBPIGGMNFQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9OS/c1-13-24-17-19(31)28(3)15-12-23-21(26-18(15)29(4)20(17)32-13)25-16-6-5-14(11-22-16)30-9-7-27(2)8-10-30/h5-6,11-12H,7-10H2,1-4H3,(H,22,23,25,26).
What are the key properties of 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?
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 has a molecular weight of 451.56 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162515951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).