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

C35H34N10O5 — CID 155599192

IUPACN-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCCCn1cc(-c2nc(Nc3ccc(C(=O)NCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc3[nH]ccc23)cn1
InChIInChI=1S/C35H34N10O5/c1-2-17-44-19-21(18-39-44)29-24-13-16-37-30(24)43-35(42-29)40-22-9-7-20(8-10-22)31(47)38-15-4-14-36-25-6-3-5-23-28(25)34(50)45(33(23)49)26-11-12-27(46)41-32(26)48/h3,5-10,13,16,18-19,26,36H,2,4,11-12,14-15,17H2,1H3,(H,38,47)(H,41,46,48)(H2,37,40,42,43)
InChIKeyDEVPPEULDFALCD-UHFFFAOYSA-N
MW674.72 g/mol
LogP3.61
Rot. Bonds12

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

N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 155599192) has the molecular formula C35H34N10O5 and a molecular weight of 674.72 g/mol. Its IUPAC name is N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID155599192
Molecular FormulaC35H34N10O5
Molecular Weight674.72 g/mol
Exact Mass674.27
IUPAC NameN-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCCCn1cc(-c2nc(Nc3ccc(C(=O)NCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc3[nH]ccc23)cn1
InChIInChI=1S/C35H34N10O5/c1-2-17-44-19-21(18-39-44)29-24-13-16-37-30(24)43-35(42-29)40-22-9-7-20(8-10-22)31(47)38-15-4-14-36-25-6-3-5-23-28(25)34(50)45(33(23)49)26-11-12-27(46)41-32(26)48/h3,5-10,13,16,18-19,26,36H,2,4,11-12,14-15,17H2,1H3,(H,38,47)(H,41,46,48)(H2,37,40,42,43)
InChIKeyDEVPPEULDFALCD-UHFFFAOYSA-N
XLogP3.61
TPSA196.10 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.72
LogP ≤ 53.61
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 155599192) is N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CCCn1cc(-c2nc(Nc3ccc(C(=O)NCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc3[nH]ccc23)cn1.
What is the InChIKey of N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is DEVPPEULDFALCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N10O5/c1-2-17-44-19-21(18-39-44)29-24-13-16-37-30(24)43-35(42-29)40-22-9-7-20(8-10-22)31(47)38-15-4-14-36-25-6-3-5-23-28(25)34(50)45(33(23)49)26-11-12-27(46)41-32(26)48/h3,5-10,13,16,18-19,26,36H,2,4,11-12,14-15,17H2,1H3,(H,38,47)(H,41,46,48)(H2,37,40,42,43).
What are the key properties of N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 674.72 g/mol, XLogP of 3.61, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 155599192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).