2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-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]pyrimidine-5-carboxamide

C51H67ClN12O4 — CID 171070397

About 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-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]pyrimidine-5-carboxamide

2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-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]pyrimidine-5-carboxamide (PubChem CID 171070397) has the molecular formula C51H67ClN12O4 and a molecular weight of 947.63 g/mol. Its IUPAC name is 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-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]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-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]pyrimidine-5-carboxamide
• PubChem CID: 171070397
• Molecular Formula: C51H67ClN12O4
• Molecular Weight: 947.63 g/mol
• Exact Mass: 946.51
• IUPAC Name: 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-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]pyrimidine-5-carboxamide
• SMILES: CCc1cnn2c(NCc3ccc(OCC4CCN(CC5CCN(c6ncc(C(=O)NC7CCCCC7)cn6)CC5)CC4)nc3)cc(N3CCCCC3CCO)nc12.N#Cc1ccc(O)cc1Cl
• InChI: InChI=1S/C44H63N11O3.C7H4ClNO/c1-2-35-29-49-55-39(24-40(51-42(35)55)54-18-7-6-10-38(54)17-23-56)45-25-34-11-12-41(46-26-34)58-31-33-13-19-52(20-14-33)30-32-15-21-53(22-16-32)44-47-27-36(28-48-44)43(57)50-37-8-4-3-5-9-37;8-7-3-6(10)2-1-5(7)4-9/h11-12,24,26-29,32-33,37-38,45,56H,2-10,13-23,25,30-31H2,1H3,(H,50,57);1-3,10H
• InChIKey: RZDXRLXVKIGBKT-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 193.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.63
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-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]pyrimidine-5-carboxamide?

The IUPAC name of 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-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]pyrimidine-5-carboxamide (CID 171070397) is 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-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]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-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]pyrimidine-5-carboxamide?

The canonical SMILES for 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-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]pyrimidine-5-carboxamide is CCc1cnn2c(NCc3ccc(OCC4CCN(CC5CCN(c6ncc(C(=O)NC7CCCCC7)cn6)CC5)CC4)nc3)cc(N3CCCCC3CCO)nc12.N#Cc1ccc(O)cc1Cl.

What is the InChIKey of 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-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]pyrimidine-5-carboxamide?

The InChIKey is RZDXRLXVKIGBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H63N11O3.C7H4ClNO/c1-2-35-29-49-55-39(24-40(51-42(35)55)54-18-7-6-10-38(54)17-23-56)45-25-34-11-12-41(46-26-34)58-31-33-13-19-52(20-14-33)30-32-15-21-53(22-16-32)44-47-27-36(28-48-44)43(57)50-37-8-4-3-5-9-37;8-7-3-6(10)2-1-5(7)4-9/h11-12,24,26-29,32-33,37-38,45,56H,2-10,13-23,25,30-31H2,1H3,(H,50,57);1-3,10H.

What are the key properties of 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-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]pyrimidine-5-carboxamide?

2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-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]pyrimidine-5-carboxamide has a molecular weight of 947.63 g/mol, XLogP of 7.82, 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;N-cyclohexyl-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]pyrimidine-5-carboxamide is sourced from PubChem (CID 171070397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).