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

C29H20FN5O2S — CID 59427316

IUPAC4-(4-fluorophenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfinyl]phenyl]phthalazin-1-amine
SMILESCOc1cnc2c(S(=O)c3ccc(Nc4nnc(-c5ccc(F)cc5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C29H20FN5O2S/c1-37-21-16-25-28(32-17-21)26(14-15-31-25)38(36)22-12-10-20(11-13-22)33-29-24-5-3-2-4-23(24)27(34-35-29)18-6-8-19(30)9-7-18/h2-17H,1H3,(H,33,35)
InChIKeyAEQGRJZVQJBVJM-UHFFFAOYSA-N
MW521.58 g/mol
LogP6.30
Rot. Bonds6

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

4-(4-fluorophenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfinyl]phenyl]phthalazin-1-amine (PubChem CID 59427316) has the molecular formula C29H20FN5O2S and a molecular weight of 521.58 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfinyl]phenyl]phthalazin-1-amine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfinyl]phenyl]phthalazin-1-amine
PubChem CID59427316
Molecular FormulaC29H20FN5O2S
Molecular Weight521.58 g/mol
Exact Mass521.13
IUPAC Name4-(4-fluorophenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfinyl]phenyl]phthalazin-1-amine
SMILESCOc1cnc2c(S(=O)c3ccc(Nc4nnc(-c5ccc(F)cc5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C29H20FN5O2S/c1-37-21-16-25-28(32-17-21)26(14-15-31-25)38(36)22-12-10-20(11-13-22)33-29-24-5-3-2-4-23(24)27(34-35-29)18-6-8-19(30)9-7-18/h2-17H,1H3,(H,33,35)
InChIKeyAEQGRJZVQJBVJM-UHFFFAOYSA-N
XLogP6.30
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfinyl]phenyl]phthalazin-1-amine?
The IUPAC name of 4-(4-fluorophenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfinyl]phenyl]phthalazin-1-amine (CID 59427316) is 4-(4-fluorophenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfinyl]phenyl]phthalazin-1-amine.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfinyl]phenyl]phthalazin-1-amine?
The canonical SMILES for 4-(4-fluorophenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfinyl]phenyl]phthalazin-1-amine is COc1cnc2c(S(=O)c3ccc(Nc4nnc(-c5ccc(F)cc5)c5ccccc45)cc3)ccnc2c1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfinyl]phenyl]phthalazin-1-amine?
The InChIKey is AEQGRJZVQJBVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN5O2S/c1-37-21-16-25-28(32-17-21)26(14-15-31-25)38(36)22-12-10-20(11-13-22)33-29-24-5-3-2-4-23(24)27(34-35-29)18-6-8-19(30)9-7-18/h2-17H,1H3,(H,33,35).
What are the key properties of 4-(4-fluorophenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfinyl]phenyl]phthalazin-1-amine?
4-(4-fluorophenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfinyl]phenyl]phthalazin-1-amine has a molecular weight of 521.58 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfinyl]phenyl]phthalazin-1-amine is sourced from PubChem (CID 59427316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).