14-pyrimidin-2-yl-18-(1,3,5-triazin-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

C25H14N6S — CID 155257312

About 14-pyrimidin-2-yl-18-(1,3,5-triazin-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

14-pyrimidin-2-yl-18-(1,3,5-triazin-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (PubChem CID 155257312) has the molecular formula C25H14N6S and a molecular weight of 430.50 g/mol. Its IUPAC name is 14-pyrimidin-2-yl-18-(1,3,5-triazin-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 14-pyrimidin-2-yl-18-(1,3,5-triazin-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• PubChem CID: 155257312
• Molecular Formula: C25H14N6S
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.10
• IUPAC Name: 14-pyrimidin-2-yl-18-(1,3,5-triazin-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• SMILES: c1cnc(-n2c3ccc(-c4ncncn4)cc3c3c4c(ccc32)sc2ccccc24)nc1
• InChI: InChI=1S/C25H14N6S/c1-2-5-20-16(4-1)23-21(32-20)9-8-19-22(23)17-12-15(24-29-13-26-14-30-24)6-7-18(17)31(19)25-27-10-3-11-28-25/h1-14H
• InChIKey: QHQIEKAMTFKXQJ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 69.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.50
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 14-pyrimidin-2-yl-18-(1,3,5-triazin-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The IUPAC name of 14-pyrimidin-2-yl-18-(1,3,5-triazin-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (CID 155257312) is 14-pyrimidin-2-yl-18-(1,3,5-triazin-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

What is the SMILES notation for 14-pyrimidin-2-yl-18-(1,3,5-triazin-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The canonical SMILES for 14-pyrimidin-2-yl-18-(1,3,5-triazin-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is c1cnc(-n2c3ccc(-c4ncncn4)cc3c3c4c(ccc32)sc2ccccc24)nc1.

What is the InChIKey of 14-pyrimidin-2-yl-18-(1,3,5-triazin-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The InChIKey is QHQIEKAMTFKXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N6S/c1-2-5-20-16(4-1)23-21(32-20)9-8-19-22(23)17-12-15(24-29-13-26-14-30-24)6-7-18(17)31(19)25-27-10-3-11-28-25/h1-14H.

What are the key properties of 14-pyrimidin-2-yl-18-(1,3,5-triazin-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

14-pyrimidin-2-yl-18-(1,3,5-triazin-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene has a molecular weight of 430.50 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-pyrimidin-2-yl-18-(1,3,5-triazin-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 155257312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).