N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine

C30H22FN7O2 — CID 66731631

IUPACN-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine
SMILESCOc1ccc(F)cc1-c1nnc(Nc2ccc(Oc3ncccc3-c3ccnc(N)n3)cc2)c2ccccc12
InChIInChI=1S/C30H22FN7O2/c1-39-26-13-8-18(31)17-24(26)27-21-5-2-3-6-22(21)28(38-37-27)35-19-9-11-20(12-10-19)40-29-23(7-4-15-33-29)25-14-16-34-30(32)36-25/h2-17H,1H3,(H,35,38)(H2,32,34,36)
InChIKeyYMQKCSLWRUCILM-UHFFFAOYSA-N
MW531.55 g/mol
LogP6.41
Rot. Bonds7

About N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine

N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine (PubChem CID 66731631) has the molecular formula C30H22FN7O2 and a molecular weight of 531.55 g/mol. Its IUPAC name is N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine
PubChem CID66731631
Molecular FormulaC30H22FN7O2
Molecular Weight531.55 g/mol
Exact Mass531.18
IUPAC NameN-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine
SMILESCOc1ccc(F)cc1-c1nnc(Nc2ccc(Oc3ncccc3-c3ccnc(N)n3)cc2)c2ccccc12
InChIInChI=1S/C30H22FN7O2/c1-39-26-13-8-18(31)17-24(26)27-21-5-2-3-6-22(21)28(38-37-27)35-19-9-11-20(12-10-19)40-29-23(7-4-15-33-29)25-14-16-34-30(32)36-25/h2-17H,1H3,(H,35,38)(H2,32,34,36)
InChIKeyYMQKCSLWRUCILM-UHFFFAOYSA-N
XLogP6.41
TPSA120.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine?
The IUPAC name of N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine (CID 66731631) is N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine.
What is the SMILES notation for N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine?
The canonical SMILES for N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine is COc1ccc(F)cc1-c1nnc(Nc2ccc(Oc3ncccc3-c3ccnc(N)n3)cc2)c2ccccc12.
What is the InChIKey of N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine?
The InChIKey is YMQKCSLWRUCILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN7O2/c1-39-26-13-8-18(31)17-24(26)27-21-5-2-3-6-22(21)28(38-37-27)35-19-9-11-20(12-10-19)40-29-23(7-4-15-33-29)25-14-16-34-30(32)36-25/h2-17H,1H3,(H,35,38)(H2,32,34,36).
What are the key properties of N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine?
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine has a molecular weight of 531.55 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine is sourced from PubChem (CID 66731631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).