2-chloro-4-hydroxybenzonitrile;N-(2,2,4,4-tetramethylcyclobutyl)-2-[2-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide

C49H53ClN10O4S — CID 171070663

About 2-chloro-4-hydroxybenzonitrile;N-(2,2,4,4-tetramethylcyclobutyl)-2-[2-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide

2-chloro-4-hydroxybenzonitrile;N-(2,2,4,4-tetramethylcyclobutyl)-2-[2-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide (PubChem CID 171070663) has the molecular formula C49H53ClN10O4S and a molecular weight of 913.55 g/mol. Its IUPAC name is 2-chloro-4-hydroxybenzonitrile;N-(2,2,4,4-tetramethylcyclobutyl)-2-[2-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-4-hydroxybenzonitrile;N-(2,2,4,4-tetramethylcyclobutyl)-2-[2-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide
• PubChem CID: 171070663
• Molecular Formula: C49H53ClN10O4S
• Molecular Weight: 913.55 g/mol
• Exact Mass: 912.37
• IUPAC Name: 2-chloro-4-hydroxybenzonitrile;N-(2,2,4,4-tetramethylcyclobutyl)-2-[2-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(OC3CC4(CCN(c5ncc(C(=O)NC6C(C)(C)CC6(C)C)cn5)CC4)C3)cc1)=NC(Cc1ncco1)c1nnc(C)n1-2.N#Cc1ccc(O)cc1Cl
• InChI: InChI=1S/C42H49N9O3S.C7H4ClNO/c1-24-25(2)55-37-33(24)34(46-31(18-32-43-14-17-53-32)35-49-48-26(3)51(35)37)27-8-10-29(11-9-27)54-30-19-42(20-30)12-15-50(16-13-42)39-44-21-28(22-45-39)36(52)47-38-40(4,5)23-41(38,6)7;8-7-3-6(10)2-1-5(7)4-9/h8-11,14,17,21-22,30-31,38H,12-13,15-16,18-20,23H2,1-7H3,(H,47,52);1-3,10H
• InChIKey: UORWTNVLQIAFRI-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 180.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.55
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxybenzonitrile;N-(2,2,4,4-tetramethylcyclobutyl)-2-[2-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide?

The IUPAC name of 2-chloro-4-hydroxybenzonitrile;N-(2,2,4,4-tetramethylcyclobutyl)-2-[2-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide (CID 171070663) is 2-chloro-4-hydroxybenzonitrile;N-(2,2,4,4-tetramethylcyclobutyl)-2-[2-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-chloro-4-hydroxybenzonitrile;N-(2,2,4,4-tetramethylcyclobutyl)-2-[2-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-chloro-4-hydroxybenzonitrile;N-(2,2,4,4-tetramethylcyclobutyl)-2-[2-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide is Cc1sc2c(c1C)C(c1ccc(OC3CC4(CCN(c5ncc(C(=O)NC6C(C)(C)CC6(C)C)cn5)CC4)C3)cc1)=NC(Cc1ncco1)c1nnc(C)n1-2.N#Cc1ccc(O)cc1Cl.

What is the InChIKey of 2-chloro-4-hydroxybenzonitrile;N-(2,2,4,4-tetramethylcyclobutyl)-2-[2-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide?

The InChIKey is UORWTNVLQIAFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N9O3S.C7H4ClNO/c1-24-25(2)55-37-33(24)34(46-31(18-32-43-14-17-53-32)35-49-48-26(3)51(35)37)27-8-10-29(11-9-27)54-30-19-42(20-30)12-15-50(16-13-42)39-44-21-28(22-45-39)36(52)47-38-40(4,5)23-41(38,6)7;8-7-3-6(10)2-1-5(7)4-9/h8-11,14,17,21-22,30-31,38H,12-13,15-16,18-20,23H2,1-7H3,(H,47,52);1-3,10H.

What are the key properties of 2-chloro-4-hydroxybenzonitrile;N-(2,2,4,4-tetramethylcyclobutyl)-2-[2-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide?

2-chloro-4-hydroxybenzonitrile;N-(2,2,4,4-tetramethylcyclobutyl)-2-[2-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide has a molecular weight of 913.55 g/mol, XLogP of 9.47, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-hydroxybenzonitrile;N-(2,2,4,4-tetramethylcyclobutyl)-2-[2-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171070663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).