N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine

C29H21FN8O2 — CID 66731737

IUPACN-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine
SMILESCOc1ccc(F)cc1-c1nnc(Nc2ccc(Oc3ncccc3-c3ccnc(N)n3)nc2)c2ccccc12
InChIInChI=1S/C29H21FN8O2/c1-39-24-10-8-17(30)15-22(24)26-19-5-2-3-6-20(19)27(38-37-26)35-18-9-11-25(34-16-18)40-28-21(7-4-13-32-28)23-12-14-33-29(31)36-23/h2-16H,1H3,(H,35,38)(H2,31,33,36)
InChIKeyLFYWZPPWSLPTIM-UHFFFAOYSA-N
MW532.54 g/mol
LogP5.81
Rot. Bonds7

About N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine

N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine (PubChem CID 66731737) has the molecular formula C29H21FN8O2 and a molecular weight of 532.54 g/mol. Its IUPAC name is N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine
PubChem CID66731737
Molecular FormulaC29H21FN8O2
Molecular Weight532.54 g/mol
Exact Mass532.18
IUPAC NameN-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine
SMILESCOc1ccc(F)cc1-c1nnc(Nc2ccc(Oc3ncccc3-c3ccnc(N)n3)nc2)c2ccccc12
InChIInChI=1S/C29H21FN8O2/c1-39-24-10-8-17(30)15-22(24)26-19-5-2-3-6-20(19)27(38-37-26)35-18-9-11-25(34-16-18)40-28-21(7-4-13-32-28)23-12-14-33-29(31)36-23/h2-16H,1H3,(H,35,38)(H2,31,33,36)
InChIKeyLFYWZPPWSLPTIM-UHFFFAOYSA-N
XLogP5.81
TPSA133.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine?
The IUPAC name of N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine (CID 66731737) is N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine.
What is the SMILES notation for N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine?
The canonical SMILES for N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine is COc1ccc(F)cc1-c1nnc(Nc2ccc(Oc3ncccc3-c3ccnc(N)n3)nc2)c2ccccc12.
What is the InChIKey of N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine?
The InChIKey is LFYWZPPWSLPTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN8O2/c1-39-24-10-8-17(30)15-22(24)26-19-5-2-3-6-20(19)27(38-37-26)35-18-9-11-25(34-16-18)40-28-21(7-4-13-32-28)23-12-14-33-29(31)36-23/h2-16H,1H3,(H,35,38)(H2,31,33,36).
What are the key properties of N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine?
N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine has a molecular weight of 532.54 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine is sourced from PubChem (CID 66731737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).