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

C37H35FN8O — CID 66732134

IUPACN-[4-[[3-[2-[3-(3-fluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
SMILESFC1CCCN(CCCNc2nccc(-c3cccnc3Oc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)n2)C1
InChIInChI=1S/C37H35FN8O/c38-27-11-7-23-46(25-27)24-8-21-40-37-41-22-19-33(43-37)32-14-6-20-39-36(32)47-29-17-15-28(16-18-29)42-35-31-13-5-4-12-30(31)34(44-45-35)26-9-2-1-3-10-26/h1-6,9-10,12-20,22,27H,7-8,11,21,23-25H2,(H,42,45)(H,40,41,43)
InChIKeyHXWGOCQTMWJMFA-UHFFFAOYSA-N
MW626.74 g/mol
LogP7.92
Rot. Bonds11

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

N-[4-[[3-[2-[3-(3-fluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (PubChem CID 66732134) has the molecular formula C37H35FN8O and a molecular weight of 626.74 g/mol. Its IUPAC name is N-[4-[[3-[2-[3-(3-fluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[[3-[2-[3-(3-fluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
PubChem CID66732134
Molecular FormulaC37H35FN8O
Molecular Weight626.74 g/mol
Exact Mass626.29
IUPAC NameN-[4-[[3-[2-[3-(3-fluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
SMILESFC1CCCN(CCCNc2nccc(-c3cccnc3Oc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)n2)C1
InChIInChI=1S/C37H35FN8O/c38-27-11-7-23-46(25-27)24-8-21-40-37-41-22-19-33(43-37)32-14-6-20-39-36(32)47-29-17-15-28(16-18-29)42-35-31-13-5-4-12-30(31)34(44-45-35)26-9-2-1-3-10-26/h1-6,9-10,12-20,22,27H,7-8,11,21,23-25H2,(H,42,45)(H,40,41,43)
InChIKeyHXWGOCQTMWJMFA-UHFFFAOYSA-N
XLogP7.92
TPSA100.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.74
LogP ≤ 57.92
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-fluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The IUPAC name of N-[4-[[3-[2-[3-(3-fluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (CID 66732134) is N-[4-[[3-[2-[3-(3-fluoropiperidin-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-fluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The canonical SMILES for N-[4-[[3-[2-[3-(3-fluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is FC1CCCN(CCCNc2nccc(-c3cccnc3Oc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)n2)C1.
What is the InChIKey of N-[4-[[3-[2-[3-(3-fluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The InChIKey is HXWGOCQTMWJMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN8O/c38-27-11-7-23-46(25-27)24-8-21-40-37-41-22-19-33(43-37)32-14-6-20-39-36(32)47-29-17-15-28(16-18-29)42-35-31-13-5-4-12-30(31)34(44-45-35)26-9-2-1-3-10-26/h1-6,9-10,12-20,22,27H,7-8,11,21,23-25H2,(H,42,45)(H,40,41,43).
What are the key properties of N-[4-[[3-[2-[3-(3-fluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
N-[4-[[3-[2-[3-(3-fluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine has a molecular weight of 626.74 g/mol, XLogP of 7.92, 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-fluoropiperidin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is sourced from PubChem (CID 66732134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).