4-(2-cyclohexylethoxy)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine

C31H31N5O2S — CID 160683656

About 4-(2-cyclohexylethoxy)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine

4-(2-cyclohexylethoxy)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine (PubChem CID 160683656) has the molecular formula C31H31N5O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is 4-(2-cyclohexylethoxy)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine.

Molecular Properties

• Compound Name: 4-(2-cyclohexylethoxy)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine
• PubChem CID: 160683656
• Molecular Formula: C31H31N5O2S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.22
• IUPAC Name: 4-(2-cyclohexylethoxy)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine
• SMILES: COc1cnc2c(Sc3ccc(Nc4nnc(OCCC5CCCCC5)c5ccccc45)cc3)ccnc2c1
• InChI: InChI=1S/C31H31N5O2S/c1-37-23-19-27-29(33-20-23)28(15-17-32-27)39-24-13-11-22(12-14-24)34-30-25-9-5-6-10-26(25)31(36-35-30)38-18-16-21-7-3-2-4-8-21/h5-6,9-15,17,19-21H,2-4,7-8,16,18H2,1H3,(H,34,35)
• InChIKey: ROLYRQDATYSWRF-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 82.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethoxy)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine?

The IUPAC name of 4-(2-cyclohexylethoxy)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine (CID 160683656) is 4-(2-cyclohexylethoxy)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine.

What is the SMILES notation for 4-(2-cyclohexylethoxy)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine?

The canonical SMILES for 4-(2-cyclohexylethoxy)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine is COc1cnc2c(Sc3ccc(Nc4nnc(OCCC5CCCCC5)c5ccccc45)cc3)ccnc2c1.

What is the InChIKey of 4-(2-cyclohexylethoxy)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine?

The InChIKey is ROLYRQDATYSWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2S/c1-37-23-19-27-29(33-20-23)28(15-17-32-27)39-24-13-11-22(12-14-24)34-30-25-9-5-6-10-26(25)31(36-35-30)38-18-16-21-7-3-2-4-8-21/h5-6,9-15,17,19-21H,2-4,7-8,16,18H2,1H3,(H,34,35).

What are the key properties of 4-(2-cyclohexylethoxy)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine?

4-(2-cyclohexylethoxy)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine has a molecular weight of 537.69 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-cyclohexylethoxy)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine is sourced from PubChem (CID 160683656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).