4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide

C43H56N10O5 — CID 146396646

IUPAC4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide
SMILESCC[C@@H](CO)Nc1cc(NCc2ccc(NC(=O)N3CCN(CCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C43H56N10O5/c1-4-31(27-54)46-37-23-38(53-40(48-37)34(25-45-53)28(2)3)44-24-29-12-14-32(15-13-29)47-43(58)51-21-19-50(20-22-51)18-7-5-6-9-30-10-8-11-33-35(30)26-52(42(33)57)36-16-17-39(55)49-41(36)56/h8,10-15,23,25,28,31,36,44,54H,4-7,9,16-22,24,26-27H2,1-3H3,(H,46,48)(H,47,58)(H,49,55,56)/t31-,36?/m0/s1
InChIKeyYAEBZMQWNHWNAG-BRKUKBBPSA-N
MW792.99 g/mol
LogP4.97
Rot. Bonds16

About 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide

4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide (PubChem CID 146396646) has the molecular formula C43H56N10O5 and a molecular weight of 792.99 g/mol. Its IUPAC name is 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide
PubChem CID146396646
Molecular FormulaC43H56N10O5
Molecular Weight792.99 g/mol
Exact Mass792.44
IUPAC Name4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide
SMILESCC[C@@H](CO)Nc1cc(NCc2ccc(NC(=O)N3CCN(CCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C43H56N10O5/c1-4-31(27-54)46-37-23-38(53-40(48-37)34(25-45-53)28(2)3)44-24-29-12-14-32(15-13-29)47-43(58)51-21-19-50(20-22-51)18-7-5-6-9-30-10-8-11-33-35(30)26-52(42(33)57)36-16-17-39(55)49-41(36)56/h8,10-15,23,25,28,31,36,44,54H,4-7,9,16-22,24,26-27H2,1-3H3,(H,46,48)(H,47,58)(H,49,55,56)/t31-,36?/m0/s1
InChIKeyYAEBZMQWNHWNAG-BRKUKBBPSA-N
XLogP4.97
TPSA176.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.99
LogP ≤ 54.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide (CID 146396646) is 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide is CC[C@@H](CO)Nc1cc(NCc2ccc(NC(=O)N3CCN(CCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)n2ncc(C(C)C)c2n1.
What is the InChIKey of 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide?
The InChIKey is YAEBZMQWNHWNAG-BRKUKBBPSA-N. The full InChI is InChI=1S/C43H56N10O5/c1-4-31(27-54)46-37-23-38(53-40(48-37)34(25-45-53)28(2)3)44-24-29-12-14-32(15-13-29)47-43(58)51-21-19-50(20-22-51)18-7-5-6-9-30-10-8-11-33-35(30)26-52(42(33)57)36-16-17-39(55)49-41(36)56/h8,10-15,23,25,28,31,36,44,54H,4-7,9,16-22,24,26-27H2,1-3H3,(H,46,48)(H,47,58)(H,49,55,56)/t31-,36?/m0/s1.
What are the key properties of 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide?
4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide has a molecular weight of 792.99 g/mol, XLogP of 4.97, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[[(2S)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 146396646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).