N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide

C45H56Cl2N12O7 — CID 168752441

About N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide

N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 168752441) has the molecular formula C45H56Cl2N12O7 and a molecular weight of 947.93 g/mol. Its IUPAC name is N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide
• PubChem CID: 168752441
• Molecular Formula: C45H56Cl2N12O7
• Molecular Weight: 947.93 g/mol
• Exact Mass: 946.38
• IUPAC Name: N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide
• SMILES: CO[C@@H](C)c1c(NC(=O)Nc2cc(Cl)cnc2OCCNC(=O)C2CCC(C(=O)N3CCN(CC4CCN(c5cc(C6CCC(=O)NC6=O)ccn5)CC4)CC3)CC2)cnc2cc(Cl)nn12
• InChI: InChI=1S/C45H56Cl2N12O7/c1-27(65-2)40-35(25-50-38-23-36(47)55-59(38)40)53-45(64)52-34-22-32(46)24-51-43(34)66-20-13-49-41(61)29-3-5-30(6-4-29)44(63)58-18-16-56(17-19-58)26-28-10-14-57(15-11-28)37-21-31(9-12-48-37)33-7-8-39(60)54-42(33)62/h9,12,21-25,27-30,33H,3-8,10-11,13-20,26H2,1-2H3,(H,49,61)(H2,52,53,64)(H,54,60,62)/t27-,29?,30?,33?/m0/s1
• InChIKey: JKVMXHKTEOABDU-UJBSWAKXSA-N
• XLogP: 5.06
• TPSA: 217.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.93
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 168752441) is N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide is CO[C@@H](C)c1c(NC(=O)Nc2cc(Cl)cnc2OCCNC(=O)C2CCC(C(=O)N3CCN(CC4CCN(c5cc(C6CCC(=O)NC6=O)ccn5)CC4)CC3)CC2)cnc2cc(Cl)nn12.

What is the InChIKey of N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide?

The InChIKey is JKVMXHKTEOABDU-UJBSWAKXSA-N. The full InChI is InChI=1S/C45H56Cl2N12O7/c1-27(65-2)40-35(25-50-38-23-36(47)55-59(38)40)53-45(64)52-34-22-32(46)24-51-43(34)66-20-13-49-41(61)29-3-5-30(6-4-29)44(63)58-18-16-56(17-19-58)26-28-10-14-57(15-11-28)37-21-31(9-12-48-37)33-7-8-39(60)54-42(33)62/h9,12,21-25,27-30,33H,3-8,10-11,13-20,26H2,1-2H3,(H,49,61)(H2,52,53,64)(H,54,60,62)/t27-,29?,30?,33?/m0/s1.

What are the key properties of N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide?

N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 947.93 g/mol, XLogP of 5.06, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 168752441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).