4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine

C28H19ClN6O2 — CID 25098487

IUPAC4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
SMILESCOc1cnc2c(Oc3ccc(Nc4nnc(-c5ccc(Cl)nc5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C28H19ClN6O2/c1-36-20-14-23-27(32-16-20)24(12-13-30-23)37-19-9-7-18(8-10-19)33-28-22-5-3-2-4-21(22)26(34-35-28)17-6-11-25(29)31-15-17/h2-16H,1H3,(H,33,35)
InChIKeyBXEMAQODVCDTDW-UHFFFAOYSA-N
MW506.95 g/mol
LogP6.83
Rot. Bonds6

About 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine

4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine (PubChem CID 25098487) has the molecular formula C28H19ClN6O2 and a molecular weight of 506.95 g/mol. Its IUPAC name is 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine.

Molecular Properties

Compound Name4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
PubChem CID25098487
Molecular FormulaC28H19ClN6O2
Molecular Weight506.95 g/mol
Exact Mass506.13
IUPAC Name4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
SMILESCOc1cnc2c(Oc3ccc(Nc4nnc(-c5ccc(Cl)nc5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C28H19ClN6O2/c1-36-20-14-23-27(32-16-20)24(12-13-30-23)37-19-9-7-18(8-10-19)33-28-22-5-3-2-4-21(22)26(34-35-28)17-6-11-25(29)31-15-17/h2-16H,1H3,(H,33,35)
InChIKeyBXEMAQODVCDTDW-UHFFFAOYSA-N
XLogP6.83
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.95
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
The IUPAC name of 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine (CID 25098487) is 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine.
What is the SMILES notation for 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
The canonical SMILES for 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine is COc1cnc2c(Oc3ccc(Nc4nnc(-c5ccc(Cl)nc5)c5ccccc45)cc3)ccnc2c1.
What is the InChIKey of 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
The InChIKey is BXEMAQODVCDTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN6O2/c1-36-20-14-23-27(32-16-20)24(12-13-30-23)37-19-9-7-18(8-10-19)33-28-22-5-3-2-4-21(22)26(34-35-28)17-6-11-25(29)31-15-17/h2-16H,1H3,(H,33,35).
What are the key properties of 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine has a molecular weight of 506.95 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine is sourced from PubChem (CID 25098487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).