N-[4-[[3-[2-[3-(3,3-difluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine

C37H34F2N8O — CID 66731947

IUPACN-[4-[[3-[2-[3-(3,3-difluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
SMILESFC1(F)CCCN(CCCNc2nccc(-c3cccnc3Oc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)n2)C1
InChIInChI=1S/C37H34F2N8O/c38-37(39)19-7-23-47(25-37)24-8-21-41-36-42-22-18-32(44-36)31-13-6-20-40-35(31)48-28-16-14-27(15-17-28)43-34-30-12-5-4-11-29(30)33(45-46-34)26-9-2-1-3-10-26/h1-6,9-18,20,22H,7-8,19,21,23-25H2,(H,43,46)(H,41,42,44)
InChIKeySFWQVKIHCPUVBZ-UHFFFAOYSA-N
MW644.73 g/mol
LogP8.22
Rot. Bonds11

About N-[4-[[3-[2-[3-(3,3-difluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine

N-[4-[[3-[2-[3-(3,3-difluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (PubChem CID 66731947) has the molecular formula C37H34F2N8O and a molecular weight of 644.73 g/mol. Its IUPAC name is N-[4-[[3-[2-[3-(3,3-difluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[[3-[2-[3-(3,3-difluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
PubChem CID66731947
Molecular FormulaC37H34F2N8O
Molecular Weight644.73 g/mol
Exact Mass644.28
IUPAC NameN-[4-[[3-[2-[3-(3,3-difluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
SMILESFC1(F)CCCN(CCCNc2nccc(-c3cccnc3Oc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)n2)C1
InChIInChI=1S/C37H34F2N8O/c38-37(39)19-7-23-47(25-37)24-8-21-41-36-42-22-18-32(44-36)31-13-6-20-40-35(31)48-28-16-14-27(15-17-28)43-34-30-12-5-4-11-29(30)33(45-46-34)26-9-2-1-3-10-26/h1-6,9-18,20,22H,7-8,19,21,23-25H2,(H,43,46)(H,41,42,44)
InChIKeySFWQVKIHCPUVBZ-UHFFFAOYSA-N
XLogP8.22
TPSA100.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-[3-(3,3-difluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The IUPAC name of N-[4-[[3-[2-[3-(3,3-difluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (CID 66731947) is N-[4-[[3-[2-[3-(3,3-difluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine.
What is the SMILES notation for N-[4-[[3-[2-[3-(3,3-difluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The canonical SMILES for N-[4-[[3-[2-[3-(3,3-difluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is FC1(F)CCCN(CCCNc2nccc(-c3cccnc3Oc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)n2)C1.
What is the InChIKey of N-[4-[[3-[2-[3-(3,3-difluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The InChIKey is SFWQVKIHCPUVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N8O/c38-37(39)19-7-23-47(25-37)24-8-21-41-36-42-22-18-32(44-36)31-13-6-20-40-35(31)48-28-16-14-27(15-17-28)43-34-30-12-5-4-11-29(30)33(45-46-34)26-9-2-1-3-10-26/h1-6,9-18,20,22H,7-8,19,21,23-25H2,(H,43,46)(H,41,42,44).
What are the key properties of N-[4-[[3-[2-[3-(3,3-difluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
N-[4-[[3-[2-[3-(3,3-difluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine has a molecular weight of 644.73 g/mol, XLogP of 8.22, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[2-[3-(3,3-difluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is sourced from PubChem (CID 66731947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).