12-chloro-13-[[12-chloro-6-[(3,3-difluorocyclobutyl)amino]-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,11-pentaen-10-yl]methyl]-N-cyclopropyl-11-methyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine

C29H26Cl2F2N8S2 — CID 162607876

About 12-chloro-13-[[12-chloro-6-[(3,3-difluorocyclobutyl)amino]-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,11-pentaen-10-yl]methyl]-N-cyclopropyl-11-methyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine

12-chloro-13-[[12-chloro-6-[(3,3-difluorocyclobutyl)amino]-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,11-pentaen-10-yl]methyl]-N-cyclopropyl-11-methyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine (PubChem CID 162607876) has the molecular formula C29H26Cl2F2N8S2 and a molecular weight of 659.62 g/mol. Its IUPAC name is 12-chloro-13-[[12-chloro-6-[(3,3-difluorocyclobutyl)amino]-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,11-pentaen-10-yl]methyl]-N-cyclopropyl-11-methyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine.

Molecular Properties

• Compound Name: 12-chloro-13-[[12-chloro-6-[(3,3-difluorocyclobutyl)amino]-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,11-pentaen-10-yl]methyl]-N-cyclopropyl-11-methyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine
• PubChem CID: 162607876
• Molecular Formula: C29H26Cl2F2N8S2
• Molecular Weight: 659.62 g/mol
• Exact Mass: 658.11
• IUPAC Name: 12-chloro-13-[[12-chloro-6-[(3,3-difluorocyclobutyl)amino]-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,11-pentaen-10-yl]methyl]-N-cyclopropyl-11-methyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine
• SMILES: CC1=C2c3cnnc(NC4CC(F)(F)C4)c3SC2N(Cc2c(Cl)c(C)nc3sc4c(NC5CC5)nncc4c23)C(C)=C1Cl
• InChI: InChI=1S/C29H26Cl2F2N8S2/c1-11-19-16-8-34-40-26(38-15-6-29(32,33)7-15)24(16)43-28(19)41(13(3)21(11)30)10-18-20-17-9-35-39-25(37-14-4-5-14)23(17)42-27(20)36-12(2)22(18)31/h8-9,14-15,28H,4-7,10H2,1-3H3,(H,37,39)(H,38,40)
• InChIKey: WZKYFPGGOJWKGF-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 91.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.62
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 12-chloro-13-[[12-chloro-6-[(3,3-difluorocyclobutyl)amino]-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,11-pentaen-10-yl]methyl]-N-cyclopropyl-11-methyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine?

The IUPAC name of 12-chloro-13-[[12-chloro-6-[(3,3-difluorocyclobutyl)amino]-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,11-pentaen-10-yl]methyl]-N-cyclopropyl-11-methyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine (CID 162607876) is 12-chloro-13-[[12-chloro-6-[(3,3-difluorocyclobutyl)amino]-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,11-pentaen-10-yl]methyl]-N-cyclopropyl-11-methyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine.

What is the SMILES notation for 12-chloro-13-[[12-chloro-6-[(3,3-difluorocyclobutyl)amino]-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,11-pentaen-10-yl]methyl]-N-cyclopropyl-11-methyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine?

The canonical SMILES for 12-chloro-13-[[12-chloro-6-[(3,3-difluorocyclobutyl)amino]-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,11-pentaen-10-yl]methyl]-N-cyclopropyl-11-methyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine is CC1=C2c3cnnc(NC4CC(F)(F)C4)c3SC2N(Cc2c(Cl)c(C)nc3sc4c(NC5CC5)nncc4c23)C(C)=C1Cl.

What is the InChIKey of 12-chloro-13-[[12-chloro-6-[(3,3-difluorocyclobutyl)amino]-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,11-pentaen-10-yl]methyl]-N-cyclopropyl-11-methyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine?

The InChIKey is WZKYFPGGOJWKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2F2N8S2/c1-11-19-16-8-34-40-26(38-15-6-29(32,33)7-15)24(16)43-28(19)41(13(3)21(11)30)10-18-20-17-9-35-39-25(37-14-4-5-14)23(17)42-27(20)36-12(2)22(18)31/h8-9,14-15,28H,4-7,10H2,1-3H3,(H,37,39)(H,38,40).

What are the key properties of 12-chloro-13-[[12-chloro-6-[(3,3-difluorocyclobutyl)amino]-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,11-pentaen-10-yl]methyl]-N-cyclopropyl-11-methyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine?

12-chloro-13-[[12-chloro-6-[(3,3-difluorocyclobutyl)amino]-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,11-pentaen-10-yl]methyl]-N-cyclopropyl-11-methyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine has a molecular weight of 659.62 g/mol, XLogP of 7.97, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-chloro-13-[[12-chloro-6-[(3,3-difluorocyclobutyl)amino]-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,11-pentaen-10-yl]methyl]-N-cyclopropyl-11-methyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine is sourced from PubChem (CID 162607876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).