2-chloro-4-hydroxybenzonitrile;2-[4-[[4-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide

C53H71ClN12O4 — CID 171081335

About 2-chloro-4-hydroxybenzonitrile;2-[4-[[4-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide

2-chloro-4-hydroxybenzonitrile;2-[4-[[4-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide (PubChem CID 171081335) has the molecular formula C53H71ClN12O4 and a molecular weight of 975.68 g/mol. Its IUPAC name is 2-chloro-4-hydroxybenzonitrile;2-[4-[[4-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-4-hydroxybenzonitrile;2-[4-[[4-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
• PubChem CID: 171081335
• Molecular Formula: C53H71ClN12O4
• Molecular Weight: 975.68 g/mol
• Exact Mass: 974.54
• IUPAC Name: 2-chloro-4-hydroxybenzonitrile;2-[4-[[4-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
• SMILES: CCc1cnn2c(NCc3ccc(OCC4CCN(CC5CCN(c6ncc(C(=O)NC7C(C)(C)CC7(C)C)cn6)CC5)CC4)nc3)cc(N3CCCCC3CCO)nc12.N#Cc1ccc(O)cc1Cl
• InChI: InChI=1S/C46H67N11O3.C7H4ClNO/c1-6-35-28-51-57-38(23-39(52-41(35)57)56-17-8-7-9-37(56)16-22-58)47-24-34-10-11-40(48-25-34)60-30-33-12-18-54(19-13-33)29-32-14-20-55(21-15-32)44-49-26-36(27-50-44)42(59)53-43-45(2,3)31-46(43,4)5;8-7-3-6(10)2-1-5(7)4-9/h10-11,23,25-28,32-33,37,43,47,58H,6-9,12-22,24,29-31H2,1-5H3,(H,53,59);1-3,10H
• InChIKey: BYMSPDYNXFJACQ-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 193.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.68
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxybenzonitrile;2-[4-[[4-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?

The IUPAC name of 2-chloro-4-hydroxybenzonitrile;2-[4-[[4-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide (CID 171081335) is 2-chloro-4-hydroxybenzonitrile;2-[4-[[4-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 2-chloro-4-hydroxybenzonitrile;2-[4-[[4-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?

The canonical SMILES for 2-chloro-4-hydroxybenzonitrile;2-[4-[[4-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide is CCc1cnn2c(NCc3ccc(OCC4CCN(CC5CCN(c6ncc(C(=O)NC7C(C)(C)CC7(C)C)cn6)CC5)CC4)nc3)cc(N3CCCCC3CCO)nc12.N#Cc1ccc(O)cc1Cl.

What is the InChIKey of 2-chloro-4-hydroxybenzonitrile;2-[4-[[4-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?

The InChIKey is BYMSPDYNXFJACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H67N11O3.C7H4ClNO/c1-6-35-28-51-57-38(23-39(52-41(35)57)56-17-8-7-9-37(56)16-22-58)47-24-34-10-11-40(48-25-34)60-30-33-12-18-54(19-13-33)29-32-14-20-55(21-15-32)44-49-26-36(27-50-44)42(59)53-43-45(2,3)31-46(43,4)5;8-7-3-6(10)2-1-5(7)4-9/h10-11,23,25-28,32-33,37,43,47,58H,6-9,12-22,24,29-31H2,1-5H3,(H,53,59);1-3,10H.

What are the key properties of 2-chloro-4-hydroxybenzonitrile;2-[4-[[4-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?

2-chloro-4-hydroxybenzonitrile;2-[4-[[4-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide has a molecular weight of 975.68 g/mol, XLogP of 8.31, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-hydroxybenzonitrile;2-[4-[[4-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 171081335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).