N-[4-[[3-(2-amino-5-fluoropyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine

C29H20FN7O — CID 24856045

IUPACN-[4-[[3-(2-amino-5-fluoropyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
SMILESNc1ncc(F)c(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc2)n1
InChIInChI=1S/C29H20FN7O/c30-24-17-33-29(31)35-26(24)23-11-6-16-32-28(23)38-20-14-12-19(13-15-20)34-27-22-10-5-4-9-21(22)25(36-37-27)18-7-2-1-3-8-18/h1-17H,(H,34,37)(H2,31,33,35)
InChIKeyVGXVCPLWRQWLAG-UHFFFAOYSA-N
MW501.53 g/mol
LogP6.41
Rot. Bonds6

About N-[4-[[3-(2-amino-5-fluoropyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine

N-[4-[[3-(2-amino-5-fluoropyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (PubChem CID 24856045) has the molecular formula C29H20FN7O and a molecular weight of 501.53 g/mol. Its IUPAC name is N-[4-[[3-(2-amino-5-fluoropyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[[3-(2-amino-5-fluoropyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
PubChem CID24856045
Molecular FormulaC29H20FN7O
Molecular Weight501.53 g/mol
Exact Mass501.17
IUPAC NameN-[4-[[3-(2-amino-5-fluoropyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
SMILESNc1ncc(F)c(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc2)n1
InChIInChI=1S/C29H20FN7O/c30-24-17-33-29(31)35-26(24)23-11-6-16-32-28(23)38-20-14-12-19(13-15-20)34-27-22-10-5-4-9-21(22)25(36-37-27)18-7-2-1-3-8-18/h1-17H,(H,34,37)(H2,31,33,35)
InChIKeyVGXVCPLWRQWLAG-UHFFFAOYSA-N
XLogP6.41
TPSA111.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2-amino-5-fluoropyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The IUPAC name of N-[4-[[3-(2-amino-5-fluoropyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (CID 24856045) is N-[4-[[3-(2-amino-5-fluoropyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine.
What is the SMILES notation for N-[4-[[3-(2-amino-5-fluoropyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The canonical SMILES for N-[4-[[3-(2-amino-5-fluoropyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is Nc1ncc(F)c(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc2)n1.
What is the InChIKey of N-[4-[[3-(2-amino-5-fluoropyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The InChIKey is VGXVCPLWRQWLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN7O/c30-24-17-33-29(31)35-26(24)23-11-6-16-32-28(23)38-20-14-12-19(13-15-20)34-27-22-10-5-4-9-21(22)25(36-37-27)18-7-2-1-3-8-18/h1-17H,(H,34,37)(H2,31,33,35).
What are the key properties of N-[4-[[3-(2-amino-5-fluoropyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
N-[4-[[3-(2-amino-5-fluoropyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine has a molecular weight of 501.53 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2-amino-5-fluoropyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is sourced from PubChem (CID 24856045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).