N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide

C43H45ClN10O2S — CID 171071430

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide (PubChem CID 171071430) has the molecular formula C43H45ClN10O2S and a molecular weight of 801.42 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide
• PubChem CID: 171071430
• Molecular Formula: C43H45ClN10O2S
• Molecular Weight: 801.42 g/mol
• Exact Mass: 800.31
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(CC3CC4(CCN(c5ncc(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7)CC6)cn5)CC4)C3)nc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C43H45ClN10O2S/c1-25-26(2)57-41-38(25)39(47-24-37-52-51-27(3)54(37)41)30-4-6-33(46-21-30)16-28-18-43(19-28)12-14-53(15-13-43)42-48-22-31(23-49-42)40(55)50-32-7-10-34(11-8-32)56-35-9-5-29(20-45)36(44)17-35/h4-6,9,17,21-23,28,32,34H,7-8,10-16,18-19,24H2,1-3H3,(H,50,55)
• InChIKey: ZDZPDRZGJLEBRF-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 147.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.42
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide (CID 171071430) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide is Cc1sc2c(c1C)C(c1ccc(CC3CC4(CCN(c5ncc(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7)CC6)cn5)CC4)C3)nc1)=NCc1nnc(C)n1-2.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide?

The InChIKey is ZDZPDRZGJLEBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45ClN10O2S/c1-25-26(2)57-41-38(25)39(47-24-37-52-51-27(3)54(37)41)30-4-6-33(46-21-30)16-28-18-43(19-28)12-14-53(15-13-43)42-48-22-31(23-49-42)40(55)50-32-7-10-34(11-8-32)56-35-9-5-29(20-45)36(44)17-35/h4-6,9,17,21-23,28,32,34H,7-8,10-16,18-19,24H2,1-3H3,(H,50,55).

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide has a molecular weight of 801.42 g/mol, XLogP of 7.67, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171071430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).