N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide

C45H51N13O9 — CID 169161904

IUPACN-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide
SMILESCc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCO2)cnc1-n1cc(C(=O)NCCOCCOCCC(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1
InChIInChI=1S/C45H51N13O9/c1-28-21-31(51-45(64)52-34-25-47-37-8-10-49-58(37)40(34)36-3-2-16-67-36)24-48-41(28)57-27-30(23-50-57)42(61)46-11-18-66-20-19-65-17-9-39(60)55-14-12-54(13-15-55)32-4-5-33-29(22-32)26-56(44(33)63)35-6-7-38(59)53-43(35)62/h4-5,8,10,21-25,27,35-36H,2-3,6-7,9,11-20,26H2,1H3,(H,46,61)(H2,51,52,64)(H,53,59,62)
InChIKeyKHXJMGXNYYHJAK-UHFFFAOYSA-N
MW917.98 g/mol
LogP2.38
Rot. Bonds16

About N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide

N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 169161904) has the molecular formula C45H51N13O9 and a molecular weight of 917.98 g/mol. Its IUPAC name is N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID169161904
Molecular FormulaC45H51N13O9
Molecular Weight917.98 g/mol
Exact Mass917.39
IUPAC NameN-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide
SMILESCc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCO2)cnc1-n1cc(C(=O)NCCOCCOCCC(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1
InChIInChI=1S/C45H51N13O9/c1-28-21-31(51-45(64)52-34-25-47-37-8-10-49-58(37)40(34)36-3-2-16-67-36)24-48-41(28)57-27-30(23-50-57)42(61)46-11-18-66-20-19-65-17-9-39(60)55-14-12-54(13-15-55)32-4-5-33-29(22-32)26-56(44(33)63)35-6-7-38(59)53-43(35)62/h4-5,8,10,21-25,27,35-36H,2-3,6-7,9,11-20,26H2,1H3,(H,46,61)(H2,51,52,64)(H,53,59,62)
InChIKeyKHXJMGXNYYHJAK-UHFFFAOYSA-N
XLogP2.38
TPSA248.85 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.98
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide (CID 169161904) is N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide is Cc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCO2)cnc1-n1cc(C(=O)NCCOCCOCCC(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1.
What is the InChIKey of N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is KHXJMGXNYYHJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N13O9/c1-28-21-31(51-45(64)52-34-25-47-37-8-10-49-58(37)40(34)36-3-2-16-67-36)24-48-41(28)57-27-30(23-50-57)42(61)46-11-18-66-20-19-65-17-9-39(60)55-14-12-54(13-15-55)32-4-5-33-29(22-32)26-56(44(33)63)35-6-7-38(59)53-43(35)62/h4-5,8,10,21-25,27,35-36H,2-3,6-7,9,11-20,26H2,1H3,(H,46,61)(H2,51,52,64)(H,53,59,62).
What are the key properties of N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide?
N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 917.98 g/mol, XLogP of 2.38, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-1-[3-methyl-5-[[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 169161904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).