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

C28H25FN8O — CID 24855972

IUPACN-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(3-fluoropiperidin-1-yl)phthalazin-1-amine
SMILESNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(N4CCCC(F)C4)c4ccccc34)cc2)n1
InChIInChI=1S/C28H25FN8O/c29-18-5-4-16-37(17-18)26-22-7-2-1-6-21(22)25(35-36-26)33-19-9-11-20(12-10-19)38-27-23(8-3-14-31-27)24-13-15-32-28(30)34-24/h1-3,6-15,18H,4-5,16-17H2,(H,33,35)(H2,30,32,34)
InChIKeyATKXTLSICZHQRT-UHFFFAOYSA-N
MW508.56 g/mol
LogP5.54
Rot. Bonds6

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

N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(3-fluoropiperidin-1-yl)phthalazin-1-amine (PubChem CID 24855972) has the molecular formula C28H25FN8O and a molecular weight of 508.56 g/mol. Its IUPAC name is N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(3-fluoropiperidin-1-yl)phthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(3-fluoropiperidin-1-yl)phthalazin-1-amine
PubChem CID24855972
Molecular FormulaC28H25FN8O
Molecular Weight508.56 g/mol
Exact Mass508.21
IUPAC NameN-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(3-fluoropiperidin-1-yl)phthalazin-1-amine
SMILESNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(N4CCCC(F)C4)c4ccccc34)cc2)n1
InChIInChI=1S/C28H25FN8O/c29-18-5-4-16-37(17-18)26-22-7-2-1-6-21(22)25(35-36-26)33-19-9-11-20(12-10-19)38-27-23(8-3-14-31-27)24-13-15-32-28(30)34-24/h1-3,6-15,18H,4-5,16-17H2,(H,33,35)(H2,30,32,34)
InChIKeyATKXTLSICZHQRT-UHFFFAOYSA-N
XLogP5.54
TPSA114.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 55.54
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-(3-fluoropiperidin-1-yl)phthalazin-1-amine?
The IUPAC name of N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(3-fluoropiperidin-1-yl)phthalazin-1-amine (CID 24855972) is N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(3-fluoropiperidin-1-yl)phthalazin-1-amine.
What is the SMILES notation for N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(3-fluoropiperidin-1-yl)phthalazin-1-amine?
The canonical SMILES for N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(3-fluoropiperidin-1-yl)phthalazin-1-amine is Nc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(N4CCCC(F)C4)c4ccccc34)cc2)n1.
What is the InChIKey of N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(3-fluoropiperidin-1-yl)phthalazin-1-amine?
The InChIKey is ATKXTLSICZHQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O/c29-18-5-4-16-37(17-18)26-22-7-2-1-6-21(22)25(35-36-26)33-19-9-11-20(12-10-19)38-27-23(8-3-14-31-27)24-13-15-32-28(30)34-24/h1-3,6-15,18H,4-5,16-17H2,(H,33,35)(H2,30,32,34).
What are the key properties of N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(3-fluoropiperidin-1-yl)phthalazin-1-amine?
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(3-fluoropiperidin-1-yl)phthalazin-1-amine has a molecular weight of 508.56 g/mol, XLogP of 5.54, 6 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-(3-fluoropiperidin-1-yl)phthalazin-1-amine is sourced from PubChem (CID 24855972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).