5-[4-[4-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-ynyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

C37H42FN13O5 — CID 167283017

IUPAC5-[4-[4-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-ynyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
SMILESCN1CCN(C2CCCN(c3nnc(C(N)=O)c(Nc4ccc(N5CCN(CC#Cc6ccc(C(=O)NC7CCC(=O)NC7=O)nc6)CC5)c(F)c4)n3)C2)C1=O
InChIInChI=1S/C37H42FN13O5/c1-47-14-19-51(37(47)56)25-5-3-13-50(22-25)36-44-33(31(32(39)53)45-46-36)41-24-7-10-29(26(38)20-24)49-17-15-48(16-18-49)12-2-4-23-6-8-27(40-21-23)34(54)42-28-9-11-30(52)43-35(28)55/h6-8,10,20-21,25,28H,3,5,9,11-19,22H2,1H3,(H2,39,53)(H,42,54)(H,41,44,46)(H,43,52,55)
InChIKeyBPIOFFPLXZPQST-UHFFFAOYSA-N
MW767.83 g/mol
LogP0.29
Rot. Bonds9

About 5-[4-[4-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-ynyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

5-[4-[4-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-ynyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 167283017) has the molecular formula C37H42FN13O5 and a molecular weight of 767.83 g/mol. Its IUPAC name is 5-[4-[4-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-ynyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name5-[4-[4-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-ynyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
PubChem CID167283017
Molecular FormulaC37H42FN13O5
Molecular Weight767.83 g/mol
Exact Mass767.34
IUPAC Name5-[4-[4-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-ynyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
SMILESCN1CCN(C2CCCN(c3nnc(C(N)=O)c(Nc4ccc(N5CCN(CC#Cc6ccc(C(=O)NC7CCC(=O)NC7=O)nc6)CC5)c(F)c4)n3)C2)C1=O
InChIInChI=1S/C37H42FN13O5/c1-47-14-19-51(37(47)56)25-5-3-13-50(22-25)36-44-33(31(32(39)53)45-46-36)41-24-7-10-29(26(38)20-24)49-17-15-48(16-18-49)12-2-4-23-6-8-27(40-21-23)34(54)42-28-9-11-30(52)43-35(28)55/h6-8,10,20-21,25,28H,3,5,9,11-19,22H2,1H3,(H2,39,53)(H,42,54)(H,41,44,46)(H,43,52,55)
InChIKeyBPIOFFPLXZPQST-UHFFFAOYSA-N
XLogP0.29
TPSA215.22 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.83
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[4-[4-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-ynyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide with MolForge

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Related Compounds

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CID 162670553
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CID 499753
CID 499753

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-ynyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 5-[4-[4-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-ynyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 167283017) is 5-[4-[4-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-ynyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 5-[4-[4-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-ynyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 5-[4-[4-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-ynyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is CN1CCN(C2CCCN(c3nnc(C(N)=O)c(Nc4ccc(N5CCN(CC#Cc6ccc(C(=O)NC7CCC(=O)NC7=O)nc6)CC5)c(F)c4)n3)C2)C1=O.
What is the InChIKey of 5-[4-[4-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-ynyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?
The InChIKey is BPIOFFPLXZPQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN13O5/c1-47-14-19-51(37(47)56)25-5-3-13-50(22-25)36-44-33(31(32(39)53)45-46-36)41-24-7-10-29(26(38)20-24)49-17-15-48(16-18-49)12-2-4-23-6-8-27(40-21-23)34(54)42-28-9-11-30(52)43-35(28)55/h6-8,10,20-21,25,28H,3,5,9,11-19,22H2,1H3,(H2,39,53)(H,42,54)(H,41,44,46)(H,43,52,55).
What are the key properties of 5-[4-[4-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-ynyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?
5-[4-[4-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-ynyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 767.83 g/mol, XLogP of 0.29, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-ynyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 167283017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).