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

C30H22ClN5O2 — CID 90113865

IUPAC4-(3-chloro-4-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
SMILESCOc1cnc2c(Oc3ccc(Nc4nnc(-c5ccc(C)c(Cl)c5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C30H22ClN5O2/c1-18-7-8-19(15-25(18)31)28-23-5-3-4-6-24(23)30(36-35-28)34-20-9-11-21(12-10-20)38-27-13-14-32-26-16-22(37-2)17-33-29(26)27/h3-17H,1-2H3,(H,34,36)
InChIKeyRSFSYWSNUVIDGT-UHFFFAOYSA-N
MW519.99 g/mol
LogP7.75
Rot. Bonds6

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

4-(3-chloro-4-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine (PubChem CID 90113865) has the molecular formula C30H22ClN5O2 and a molecular weight of 519.99 g/mol. Its IUPAC name is 4-(3-chloro-4-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine.

Molecular Properties

Compound Name4-(3-chloro-4-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
PubChem CID90113865
Molecular FormulaC30H22ClN5O2
Molecular Weight519.99 g/mol
Exact Mass519.15
IUPAC Name4-(3-chloro-4-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
SMILESCOc1cnc2c(Oc3ccc(Nc4nnc(-c5ccc(C)c(Cl)c5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C30H22ClN5O2/c1-18-7-8-19(15-25(18)31)28-23-5-3-4-6-24(23)30(36-35-28)34-20-9-11-21(12-10-20)38-27-13-14-32-26-16-22(37-2)17-33-29(26)27/h3-17H,1-2H3,(H,34,36)
InChIKeyRSFSYWSNUVIDGT-UHFFFAOYSA-N
XLogP7.75
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.99
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
The IUPAC name of 4-(3-chloro-4-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine (CID 90113865) is 4-(3-chloro-4-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine.
What is the SMILES notation for 4-(3-chloro-4-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
The canonical SMILES for 4-(3-chloro-4-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine is COc1cnc2c(Oc3ccc(Nc4nnc(-c5ccc(C)c(Cl)c5)c5ccccc45)cc3)ccnc2c1.
What is the InChIKey of 4-(3-chloro-4-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
The InChIKey is RSFSYWSNUVIDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN5O2/c1-18-7-8-19(15-25(18)31)28-23-5-3-4-6-24(23)30(36-35-28)34-20-9-11-21(12-10-20)38-27-13-14-32-26-16-22(37-2)17-33-29(26)27/h3-17H,1-2H3,(H,34,36).
What are the key properties of 4-(3-chloro-4-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
4-(3-chloro-4-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine has a molecular weight of 519.99 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine is sourced from PubChem (CID 90113865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).