N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]pyrimidine-5-carboxamide

C47H54N10O3S — CID 176993021

About N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]pyrimidine-5-carboxamide

N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]pyrimidine-5-carboxamide (PubChem CID 176993021) has the molecular formula C47H54N10O3S and a molecular weight of 839.08 g/mol. Its IUPAC name is N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]pyrimidine-5-carboxamide
• PubChem CID: 176993021
• Molecular Formula: C47H54N10O3S
• Molecular Weight: 839.08 g/mol
• Exact Mass: 838.41
• IUPAC Name: N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]pyrimidine-5-carboxamide
• SMILES: COc1cc(OC2C(C)(C)C(NC(=O)c3cnc(N4CCC5(CCN(c6ccc(C7=NC(C)c8nnc(C)n8-c8sc(C)c(C)c87)cc6)CC5)C4)nc3)C2(C)C)ccc1C#N
• InChI: InChI=1S/C47H54N10O3S/c1-27-29(3)61-41-37(27)38(51-28(2)39-54-53-30(4)57(39)41)31-10-13-34(14-11-31)55-19-16-47(17-20-55)18-21-56(26-47)44-49-24-33(25-50-44)40(58)52-42-45(5,6)43(46(42,7)8)60-35-15-12-32(23-48)36(22-35)59-9/h10-15,22,24-25,28,42-43H,16-21,26H2,1-9H3,(H,52,58)
• InChIKey: ATXRRLYNYKKCEM-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 146.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.08
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]pyrimidine-5-carboxamide (CID 176993021) is N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]pyrimidine-5-carboxamide is COc1cc(OC2C(C)(C)C(NC(=O)c3cnc(N4CCC5(CCN(c6ccc(C7=NC(C)c8nnc(C)n8-c8sc(C)c(C)c87)cc6)CC5)C4)nc3)C2(C)C)ccc1C#N.

What is the InChIKey of N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]pyrimidine-5-carboxamide?

The InChIKey is ATXRRLYNYKKCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54N10O3S/c1-27-29(3)61-41-37(27)38(51-28(2)39-54-53-30(4)57(39)41)31-10-13-34(14-11-31)55-19-16-47(17-20-55)18-21-56(26-47)44-49-24-33(25-50-44)40(58)52-42-45(5,6)43(46(42,7)8)60-35-15-12-32(23-48)36(22-35)59-9/h10-15,22,24-25,28,42-43H,16-21,26H2,1-9H3,(H,52,58).

What are the key properties of N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]pyrimidine-5-carboxamide?

N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]pyrimidine-5-carboxamide has a molecular weight of 839.08 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 176993021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).