13-tert-butyl-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C27H28N6OS2 — CID 19573550

About 13-tert-butyl-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

13-tert-butyl-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 19573550) has the molecular formula C27H28N6OS2 and a molecular weight of 516.70 g/mol. Its IUPAC name is 13-tert-butyl-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

• Compound Name: 13-tert-butyl-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
• PubChem CID: 19573550
• Molecular Formula: C27H28N6OS2
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.18
• IUPAC Name: 13-tert-butyl-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
• SMILES: COc1ccc(-c2ccnc(SCc3nc4c5c6c(sc5ncn4n3)CC(C(C)(C)C)CC6)n2)cc1
• InChI: InChI=1S/C27H28N6OS2/c1-27(2,3)17-7-10-19-21(13-17)36-25-23(19)24-31-22(32-33(24)15-29-25)14-35-26-28-12-11-20(30-26)16-5-8-18(34-4)9-6-16/h5-6,8-9,11-12,15,17H,7,10,13-14H2,1-4H3
• InChIKey: ORXVEXRJEGRFCU-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 78.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.70
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?

The IUPAC name of 13-tert-butyl-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 19573550) is 13-tert-butyl-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

What is the SMILES notation for 13-tert-butyl-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?

The canonical SMILES for 13-tert-butyl-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is COc1ccc(-c2ccnc(SCc3nc4c5c6c(sc5ncn4n3)CC(C(C)(C)C)CC6)n2)cc1.

What is the InChIKey of 13-tert-butyl-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?

The InChIKey is ORXVEXRJEGRFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6OS2/c1-27(2,3)17-7-10-19-21(13-17)36-25-23(19)24-31-22(32-33(24)15-29-25)14-35-26-28-12-11-20(30-26)16-5-8-18(34-4)9-6-16/h5-6,8-9,11-12,15,17H,7,10,13-14H2,1-4H3.

What are the key properties of 13-tert-butyl-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?

13-tert-butyl-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 516.70 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 19573550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).