N-[1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indol-3-yl]formamide

C25H24FN7O2 — CID 139394039

IUPACN-[1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indol-3-yl]formamide
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-n4cc(NC=O)c5ccccc54)n3)cc2F)CC1
InChIInChI=1S/C25H24FN7O2/c1-17(35)31-10-12-32(13-11-31)23-7-6-18(14-20(23)26)29-25-27-9-8-24(30-25)33-15-21(28-16-34)19-4-2-3-5-22(19)33/h2-9,14-16H,10-13H2,1H3,(H,28,34)(H,27,29,30)
InChIKeyAFQMPUHORSMHKG-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.54
Rot. Bonds6

About N-[1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indol-3-yl]formamide

N-[1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indol-3-yl]formamide (PubChem CID 139394039) has the molecular formula C25H24FN7O2 and a molecular weight of 473.51 g/mol. Its IUPAC name is N-[1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indol-3-yl]formamide.

Molecular Properties

Compound NameN-[1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indol-3-yl]formamide
PubChem CID139394039
Molecular FormulaC25H24FN7O2
Molecular Weight473.51 g/mol
Exact Mass473.20
IUPAC NameN-[1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indol-3-yl]formamide
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-n4cc(NC=O)c5ccccc54)n3)cc2F)CC1
InChIInChI=1S/C25H24FN7O2/c1-17(35)31-10-12-32(13-11-31)23-7-6-18(14-20(23)26)29-25-27-9-8-24(30-25)33-15-21(28-16-34)19-4-2-3-5-22(19)33/h2-9,14-16H,10-13H2,1H3,(H,28,34)(H,27,29,30)
InChIKeyAFQMPUHORSMHKG-UHFFFAOYSA-N
XLogP3.54
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indol-3-yl]formamide?
The IUPAC name of N-[1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indol-3-yl]formamide (CID 139394039) is N-[1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indol-3-yl]formamide.
What is the SMILES notation for N-[1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indol-3-yl]formamide?
The canonical SMILES for N-[1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indol-3-yl]formamide is CC(=O)N1CCN(c2ccc(Nc3nccc(-n4cc(NC=O)c5ccccc54)n3)cc2F)CC1.
What is the InChIKey of N-[1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indol-3-yl]formamide?
The InChIKey is AFQMPUHORSMHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O2/c1-17(35)31-10-12-32(13-11-31)23-7-6-18(14-20(23)26)29-25-27-9-8-24(30-25)33-15-21(28-16-34)19-4-2-3-5-22(19)33/h2-9,14-16H,10-13H2,1H3,(H,28,34)(H,27,29,30).
What are the key properties of N-[1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indol-3-yl]formamide?
N-[1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indol-3-yl]formamide has a molecular weight of 473.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indol-3-yl]formamide is sourced from PubChem (CID 139394039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).