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

C54H72ClN13O3 — CID 171081193

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

2-[4-[[4-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]methyl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 171081193) has the molecular formula C54H72ClN13O3 and a molecular weight of 986.71 g/mol. Its IUPAC name is 2-[4-[[4-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]methyl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]methyl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 171081193
• Molecular Formula: C54H72ClN13O3
• Molecular Weight: 986.71 g/mol
• Exact Mass: 985.56
• IUPAC Name: 2-[4-[[4-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]methyl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: CCc1cnn2c(NCc3ccc(CN(CC4CCN(CC5CCN(c6ncc(C(N)=O)cn6)CC5)CC4)C4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)nc3)cc(N3CCCC[C@H]3CCO)nc12
• InChI: InChI=1S/C54H72ClN13O3/c1-6-39-32-62-68-46(26-47(63-49(39)68)67-19-8-7-9-43(67)18-24-69)59-29-38-10-12-42(58-28-38)35-66(50-53(2,3)51(54(50,4)5)71-44-13-11-40(27-56)45(55)25-44)34-37-14-20-64(21-15-37)33-36-16-22-65(23-17-36)52-60-30-41(31-61-52)48(57)70/h10-13,25-26,28,30-32,36-37,43,50-51,59,69H,6-9,14-24,29,33-35H2,1-5H3,(H2,57,70)/t43-,50?,51?/m0/s1
• InChIKey: ODFRLMZTOBIDDP-KZBHGSFOSA-N
• XLogP: 7.77
• TPSA: 190.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.71
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[4-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]methyl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 171081193) is 2-[4-[[4-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]methyl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.

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

The canonical SMILES for 2-[4-[[4-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]methyl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is CCc1cnn2c(NCc3ccc(CN(CC4CCN(CC5CCN(c6ncc(C(N)=O)cn6)CC5)CC4)C4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)nc3)cc(N3CCCC[C@H]3CCO)nc12.

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

The InChIKey is ODFRLMZTOBIDDP-KZBHGSFOSA-N. The full InChI is InChI=1S/C54H72ClN13O3/c1-6-39-32-62-68-46(26-47(63-49(39)68)67-19-8-7-9-43(67)18-24-69)59-29-38-10-12-42(58-28-38)35-66(50-53(2,3)51(54(50,4)5)71-44-13-11-40(27-56)45(55)25-44)34-37-14-20-64(21-15-37)33-36-16-22-65(23-17-36)52-60-30-41(31-61-52)48(57)70/h10-13,25-26,28,30-32,36-37,43,50-51,59,69H,6-9,14-24,29,33-35H2,1-5H3,(H2,57,70)/t43-,50?,51?/m0/s1.

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

2-[4-[[4-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]methyl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 986.71 g/mol, XLogP of 7.77, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]methyl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171081193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).