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

C52H67ClN12O4 — CID 171081399

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 171081399) has the molecular formula C52H67ClN12O4 and a molecular weight of 959.64 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 171081399
• Molecular Formula: C52H67ClN12O4
• Molecular Weight: 959.64 g/mol
• Exact Mass: 958.51
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: CCc1cnn2c(NCc3ccc(OC4CCN(CC5CCN(c6ncc(C(=O)NC7C(C)(C)C(Oc8ccc(C#N)c(Cl)c8)C7(C)C)cn6)CC5)CC4)nc3)cc(N3CCCC[C@H]3CCO)nc12
• InChI: InChI=1S/C52H67ClN12O4/c1-6-36-32-59-65-43(26-44(60-46(36)65)64-19-8-7-9-39(64)18-24-66)55-28-35-10-13-45(56-29-35)68-40-16-20-62(21-17-40)33-34-14-22-63(23-15-34)50-57-30-38(31-58-50)47(67)61-48-51(2,3)49(52(48,4)5)69-41-12-11-37(27-54)42(53)25-41/h10-13,25-26,29-32,34,39-40,48-49,55,66H,6-9,14-24,28,33H2,1-5H3,(H,61,67)/t39-,48?,49?/m0/s1
• InChIKey: FVSQBIDRKTYPFR-JJYAVSIVSA-N
• XLogP: 7.73
• TPSA: 182.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.64
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 171081399) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.

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

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is CCc1cnn2c(NCc3ccc(OC4CCN(CC5CCN(c6ncc(C(=O)NC7C(C)(C)C(Oc8ccc(C#N)c(Cl)c8)C7(C)C)cn6)CC5)CC4)nc3)cc(N3CCCC[C@H]3CCO)nc12.

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

The InChIKey is FVSQBIDRKTYPFR-JJYAVSIVSA-N. The full InChI is InChI=1S/C52H67ClN12O4/c1-6-36-32-59-65-43(26-44(60-46(36)65)64-19-8-7-9-39(64)18-24-66)55-28-35-10-13-45(56-29-35)68-40-16-20-62(21-17-40)33-34-14-22-63(23-15-34)50-57-30-38(31-58-50)47(67)61-48-51(2,3)49(52(48,4)5)69-41-12-11-37(27-54)42(53)25-41/h10-13,25-26,29-32,34,39-40,48-49,55,66H,6-9,14-24,28,33H2,1-5H3,(H,61,67)/t39-,48?,49?/m0/s1.

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 959.64 g/mol, XLogP of 7.73, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171081399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).