(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-(pyrazolo[1,5-c]pyrimidin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone

C38H43ClN12O2S2 — CID 159022905

About (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-(pyrazolo[1,5-c]pyrimidin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone

(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-(pyrazolo[1,5-c]pyrimidin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone (PubChem CID 159022905) has the molecular formula C38H43ClN12O2S2 and a molecular weight of 799.43 g/mol. Its IUPAC name is (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-(pyrazolo[1,5-c]pyrimidin-5-ylamino)-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: (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-(pyrazolo[1,5-c]pyrimidin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone
• PubChem CID: 159022905
• Molecular Formula: C38H43ClN12O2S2
• Molecular Weight: 799.43 g/mol
• Exact Mass: 798.28
• IUPAC Name: (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-(pyrazolo[1,5-c]pyrimidin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone
• SMILES: CN1CCC(C(=O)N2CCc3c(sc4ncnc(Cl)c34)C2)CC1.CN1CCC(C(=O)N2CCc3c(sc4ncnc(Nc5cc6ccnn6cn5)c34)C2)CC1
• InChI: InChI=1S/C22H24N8OS.C16H19ClN4OS/c1-28-7-3-14(4-8-28)22(31)29-9-5-16-17(11-29)32-21-19(16)20(23-12-24-21)27-18-10-15-2-6-26-30(15)13-25-18;1-20-5-2-10(3-6-20)16(22)21-7-4-11-12(8-21)23-15-13(11)14(17)18-9-19-15/h2,6,10,12-14H,3-5,7-9,11H2,1H3,(H,23,24,27);9-10H,2-8H2,1H3
• InChIKey: JTXOWMXVNOZBOI-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 140.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.43
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-(pyrazolo[1,5-c]pyrimidin-5-ylamino)-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 (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-(pyrazolo[1,5-c]pyrimidin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone (CID 159022905) is (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-(pyrazolo[1,5-c]pyrimidin-5-ylamino)-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 (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-(pyrazolo[1,5-c]pyrimidin-5-ylamino)-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 (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-(pyrazolo[1,5-c]pyrimidin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone is CN1CCC(C(=O)N2CCc3c(sc4ncnc(Cl)c34)C2)CC1.CN1CCC(C(=O)N2CCc3c(sc4ncnc(Nc5cc6ccnn6cn5)c34)C2)CC1.

What is the InChIKey of (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-(pyrazolo[1,5-c]pyrimidin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone?

The InChIKey is JTXOWMXVNOZBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8OS.C16H19ClN4OS/c1-28-7-3-14(4-8-28)22(31)29-9-5-16-17(11-29)32-21-19(16)20(23-12-24-21)27-18-10-15-2-6-26-30(15)13-25-18;1-20-5-2-10(3-6-20)16(22)21-7-4-11-12(8-21)23-15-13(11)14(17)18-9-19-15/h2,6,10,12-14H,3-5,7-9,11H2,1H3,(H,23,24,27);9-10H,2-8H2,1H3.

What are the key properties of (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-(pyrazolo[1,5-c]pyrimidin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone?

(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-(pyrazolo[1,5-c]pyrimidin-5-ylamino)-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 799.43 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-(pyrazolo[1,5-c]pyrimidin-5-ylamino)-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 159022905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).