(1-methylpiperidin-4-yl)-[3-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone

C24H27N7OS2 — CID 118543105

IUPAC(1-methylpiperidin-4-yl)-[3-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone
SMILESCSc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CCN(C(=O)C1CCN(C)CC1)C3
InChIInChI=1S/C24H27N7OS2/c1-30-6-3-14(4-7-30)24(32)31-8-5-16-20(12-31)34-23-21(16)22(25-13-26-23)28-18-9-15-11-27-29-17(15)10-19(18)33-2/h9-11,13-14H,3-8,12H2,1-2H3,(H,27,29)(H,25,26,28)
InChIKeyAZBFDSZOFWOZSB-UHFFFAOYSA-N
MW493.66 g/mol
LogP4.26
Rot. Bonds4

About (1-methylpiperidin-4-yl)-[3-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone

(1-methylpiperidin-4-yl)-[3-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone (PubChem CID 118543105) has the molecular formula C24H27N7OS2 and a molecular weight of 493.66 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)-[3-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl)-[3-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone
PubChem CID118543105
Molecular FormulaC24H27N7OS2
Molecular Weight493.66 g/mol
Exact Mass493.17
IUPAC Name(1-methylpiperidin-4-yl)-[3-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone
SMILESCSc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CCN(C(=O)C1CCN(C)CC1)C3
InChIInChI=1S/C24H27N7OS2/c1-30-6-3-14(4-7-30)24(32)31-8-5-16-20(12-31)34-23-21(16)22(25-13-26-23)28-18-9-15-11-27-29-17(15)10-19(18)33-2/h9-11,13-14H,3-8,12H2,1-2H3,(H,27,29)(H,25,26,28)
InChIKeyAZBFDSZOFWOZSB-UHFFFAOYSA-N
XLogP4.26
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1-methylpiperidin-4-yl)-[3-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(1-methylpiperidin-4-yl)-[3-[(4-methylsulfanyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone
CID 123236365
(2-methylmorpholin-4-yl)-[(7S)-4-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096510
[(3R)-3-methylmorpholin-4-yl]-[(7S)-4-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118095925
3-[(6-methoxy-1H-indazol-5-yl)amino]-N-[2-[(6-methoxy-1H-indazol-5-yl)amino]ethyl]-N-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
CID 118553285
[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone
CID 118060691
[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone
CID 90031633
[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-thiomorpholin-4-ylmethanone
CID 118095958
[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096388
5-[[(7S)-7-(4-methylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrazolo[5,4-b]pyridin-6-one
CID 136981947
3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096380
[(7S)-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 87056932
4-[(6-fluoro-1H-indazol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695643

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl)-[3-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone?
The IUPAC name of (1-methylpiperidin-4-yl)-[3-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone (CID 118543105) is (1-methylpiperidin-4-yl)-[3-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone.
What is the SMILES notation for (1-methylpiperidin-4-yl)-[3-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone?
The canonical SMILES for (1-methylpiperidin-4-yl)-[3-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone is CSc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CCN(C(=O)C1CCN(C)CC1)C3.
What is the InChIKey of (1-methylpiperidin-4-yl)-[3-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone?
The InChIKey is AZBFDSZOFWOZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7OS2/c1-30-6-3-14(4-7-30)24(32)31-8-5-16-20(12-31)34-23-21(16)22(25-13-26-23)28-18-9-15-11-27-29-17(15)10-19(18)33-2/h9-11,13-14H,3-8,12H2,1-2H3,(H,27,29)(H,25,26,28).
What are the key properties of (1-methylpiperidin-4-yl)-[3-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone?
(1-methylpiperidin-4-yl)-[3-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone has a molecular weight of 493.66 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl)-[3-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone is sourced from PubChem (CID 118543105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).