4-(4-ethynylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine

C31H21N5O2 — CID 59427332

IUPAC4-(4-ethynylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
SMILESC#Cc1ccc(-c2nnc(Nc3ccc(Oc4ccnc5cc(OC)cnc45)cc3)c3ccccc23)cc1
InChIInChI=1S/C31H21N5O2/c1-3-20-8-10-21(11-9-20)29-25-6-4-5-7-26(25)31(36-35-29)34-22-12-14-23(15-13-22)38-28-16-17-32-27-18-24(37-2)19-33-30(27)28/h1,4-19H,2H3,(H,34,36)
InChIKeyJISDAAIRWZDXKW-UHFFFAOYSA-N
MW495.54 g/mol
LogP6.77
Rot. Bonds6

About 4-(4-ethynylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine

4-(4-ethynylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine (PubChem CID 59427332) has the molecular formula C31H21N5O2 and a molecular weight of 495.54 g/mol. Its IUPAC name is 4-(4-ethynylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine.

Molecular Properties

Compound Name4-(4-ethynylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
PubChem CID59427332
Molecular FormulaC31H21N5O2
Molecular Weight495.54 g/mol
Exact Mass495.17
IUPAC Name4-(4-ethynylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
SMILESC#Cc1ccc(-c2nnc(Nc3ccc(Oc4ccnc5cc(OC)cnc45)cc3)c3ccccc23)cc1
InChIInChI=1S/C31H21N5O2/c1-3-20-8-10-21(11-9-20)29-25-6-4-5-7-26(25)31(36-35-29)34-22-12-14-23(15-13-22)38-28-16-17-32-27-18-24(37-2)19-33-30(27)28/h1,4-19H,2H3,(H,34,36)
InChIKeyJISDAAIRWZDXKW-UHFFFAOYSA-N
XLogP6.77
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethynylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
The IUPAC name of 4-(4-ethynylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine (CID 59427332) is 4-(4-ethynylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine.
What is the SMILES notation for 4-(4-ethynylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
The canonical SMILES for 4-(4-ethynylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine is C#Cc1ccc(-c2nnc(Nc3ccc(Oc4ccnc5cc(OC)cnc45)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-(4-ethynylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
The InChIKey is JISDAAIRWZDXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N5O2/c1-3-20-8-10-21(11-9-20)29-25-6-4-5-7-26(25)31(36-35-29)34-22-12-14-23(15-13-22)38-28-16-17-32-27-18-24(37-2)19-33-30(27)28/h1,4-19H,2H3,(H,34,36).
What are the key properties of 4-(4-ethynylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
4-(4-ethynylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine has a molecular weight of 495.54 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethynylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine is sourced from PubChem (CID 59427332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).