N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C38H40N10O5 — CID 155599165

IUPACN-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCCCn1cc(-c2nc(Nc3ccc(C(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc3[nH]ccc23)cn1
InChIInChI=1S/C38H40N10O5/c1-2-20-47-22-24(21-42-47)32-27-16-19-40-33(27)46-38(45-32)43-25-12-10-23(11-13-25)34(50)41-18-6-4-3-5-17-39-28-9-7-8-26-31(28)37(53)48(36(26)52)29-14-15-30(49)44-35(29)51/h7-13,16,19,21-22,29,39H,2-6,14-15,17-18,20H2,1H3,(H,41,50)(H,44,49,51)(H2,40,43,45,46)
InChIKeyJKVWQNULVWSWIV-UHFFFAOYSA-N
MW716.80 g/mol
LogP4.78
Rot. Bonds15

About N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 155599165) has the molecular formula C38H40N10O5 and a molecular weight of 716.80 g/mol. Its IUPAC name is N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID155599165
Molecular FormulaC38H40N10O5
Molecular Weight716.80 g/mol
Exact Mass716.32
IUPAC NameN-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCCCn1cc(-c2nc(Nc3ccc(C(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc3[nH]ccc23)cn1
InChIInChI=1S/C38H40N10O5/c1-2-20-47-22-24(21-42-47)32-27-16-19-40-33(27)46-38(45-32)43-25-12-10-23(11-13-25)34(50)41-18-6-4-3-5-17-39-28-9-7-8-26-31(28)37(53)48(36(26)52)29-14-15-30(49)44-35(29)51/h7-13,16,19,21-22,29,39H,2-6,14-15,17-18,20H2,1H3,(H,41,50)(H,44,49,51)(H2,40,43,45,46)
InChIKeyJKVWQNULVWSWIV-UHFFFAOYSA-N
XLogP4.78
TPSA196.10 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.80
LogP ≤ 54.78
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 N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 155599165) is N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CCCn1cc(-c2nc(Nc3ccc(C(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc3[nH]ccc23)cn1.
What is the InChIKey of N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is JKVWQNULVWSWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N10O5/c1-2-20-47-22-24(21-42-47)32-27-16-19-40-33(27)46-38(45-32)43-25-12-10-23(11-13-25)34(50)41-18-6-4-3-5-17-39-28-9-7-8-26-31(28)37(53)48(36(26)52)29-14-15-30(49)44-35(29)51/h7-13,16,19,21-22,29,39H,2-6,14-15,17-18,20H2,1H3,(H,41,50)(H,44,49,51)(H2,40,43,45,46).
What are the key properties of N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 716.80 g/mol, XLogP of 4.78, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 155599165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).