N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C37H40N10O4 — CID 162675943

IUPACN-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCCCn1cc(-c2nc(Nc3ccc(C(=O)NCCCCCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc3[nH]ccc23)cn1
InChIInChI=1S/C37H40N10O4/c1-2-19-46-21-24(20-41-46)32-27-15-18-39-33(27)45-37(44-32)42-25-11-9-23(10-12-25)34(49)40-17-5-3-4-16-38-29-8-6-7-26-28(29)22-47(36(26)51)30-13-14-31(48)43-35(30)50/h6-12,15,18,20-21,30,38H,2-5,13-14,16-17,19,22H2,1H3,(H,40,49)(H,43,48,50)(H2,39,42,44,45)
InChIKeyZJIXJNVWNCJARJ-UHFFFAOYSA-N
MW688.79 g/mol
LogP4.75
Rot. Bonds14

About N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 162675943) has the molecular formula C37H40N10O4 and a molecular weight of 688.79 g/mol. Its IUPAC name is N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID162675943
Molecular FormulaC37H40N10O4
Molecular Weight688.79 g/mol
Exact Mass688.32
IUPAC NameN-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCCCn1cc(-c2nc(Nc3ccc(C(=O)NCCCCCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc3[nH]ccc23)cn1
InChIInChI=1S/C37H40N10O4/c1-2-19-46-21-24(20-41-46)32-27-15-18-39-33(27)45-37(44-32)42-25-11-9-23(10-12-25)34(49)40-17-5-3-4-16-38-29-8-6-7-26-28(29)22-47(36(26)51)30-13-14-31(48)43-35(30)50/h6-12,15,18,20-21,30,38H,2-5,13-14,16-17,19,22H2,1H3,(H,40,49)(H,43,48,50)(H2,39,42,44,45)
InChIKeyZJIXJNVWNCJARJ-UHFFFAOYSA-N
XLogP4.75
TPSA179.03 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.79
LogP ≤ 54.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 162675943) is N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CCCn1cc(-c2nc(Nc3ccc(C(=O)NCCCCCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc3[nH]ccc23)cn1.
What is the InChIKey of N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is ZJIXJNVWNCJARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N10O4/c1-2-19-46-21-24(20-41-46)32-27-15-18-39-33(27)45-37(44-32)42-25-11-9-23(10-12-25)34(49)40-17-5-3-4-16-38-29-8-6-7-26-28(29)22-47(36(26)51)30-13-14-31(48)43-35(30)50/h6-12,15,18,20-21,30,38H,2-5,13-14,16-17,19,22H2,1H3,(H,40,49)(H,43,48,50)(H2,39,42,44,45).
What are the key properties of N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 688.79 g/mol, XLogP of 4.75, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 162675943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).