13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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

C22H27N9O2S — CID 164834488

IUPAC13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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
SMILESCOc1cc(N2CCN(C)CC2)cnc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIInChI=1S/C22H27N9O2S/c1-13-25-17-20(32)29(3)15-12-24-22(27-19(15)30(4)21(17)34-13)26-18-16(33-5)10-14(11-23-18)31-8-6-28(2)7-9-31/h10-12H,6-9H2,1-5H3,(H,23,24,26,27)
InChIKeyWUOSUHCUGPJSIF-UHFFFAOYSA-N
MW481.59 g/mol
LogP2.50
Rot. Bonds4

About 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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

13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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 (PubChem CID 164834488) has the molecular formula C22H27N9O2S and a molecular weight of 481.59 g/mol. Its IUPAC name is 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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.

Molecular Properties

Compound Name13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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
PubChem CID164834488
Molecular FormulaC22H27N9O2S
Molecular Weight481.59 g/mol
Exact Mass481.20
IUPAC Name13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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
SMILESCOc1cc(N2CCN(C)CC2)cnc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIInChI=1S/C22H27N9O2S/c1-13-25-17-20(32)29(3)15-12-24-22(27-19(15)30(4)21(17)34-13)26-18-16(33-5)10-14(11-23-18)31-8-6-28(2)7-9-31/h10-12H,6-9H2,1-5H3,(H,23,24,26,27)
InChIKeyWUOSUHCUGPJSIF-UHFFFAOYSA-N
XLogP2.50
TPSA102.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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 with MolForge

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Launch Full Analysis

Related Compounds

13-[2-Methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5,9-dimethyl-2-propyl-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 155287208
13-[4-(4-Acetylpiperazin-1-yl)-2-methoxyanilino]-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 155287286
13-[2-Methoxy-4-(1-methylpiperidin-4-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 155287319
2-Ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5,9-dimethyl-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 155287320
13-[2-Methoxy-4-(4-methylsulfonylpiperazin-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 155287354
13-[2-Methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,5-dimethyl-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 155287469
CID 155287641
CID 155287641
13-[4-[4-(2-Hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-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 155287857
13-[4-[4-[2-(Dimethylamino)ethyl]piperazin-1-yl]-2-methoxyanilino]-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 155721812
5-Ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,9-dimethyl-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 155721818
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-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-methyl-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 155721833

Frequently Asked Questions

What is the IUPAC name of 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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?
The IUPAC name of 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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 164834488) is 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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.
What is the SMILES notation for 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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?
The canonical SMILES for 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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 is COc1cc(N2CCN(C)CC2)cnc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C.
What is the InChIKey of 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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?
The InChIKey is WUOSUHCUGPJSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O2S/c1-13-25-17-20(32)29(3)15-12-24-22(27-19(15)30(4)21(17)34-13)26-18-16(33-5)10-14(11-23-18)31-8-6-28(2)7-9-31/h10-12H,6-9H2,1-5H3,(H,23,24,26,27).
What are the key properties of 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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?
13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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 has a molecular weight of 481.59 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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 is sourced from PubChem (CID 164834488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).