2-[6,7-difluoro-4-[4-(1,5-naphthyridin-4-yloxy)anilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione

C29H19F2N5OS — CID 90113748

IUPAC2-[6,7-difluoro-4-[4-(1,5-naphthyridin-4-yloxy)anilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione
SMILESCC1=CC=C(c2nnc(Nc3ccc(Oc4ccnc5cccnc45)cc3)c3cc(F)c(F)cc23)C(=S)C1
InChIInChI=1S/C29H19F2N5OS/c1-16-4-9-19(26(38)13-16)27-20-14-22(30)23(31)15-21(20)29(36-35-27)34-17-5-7-18(8-6-17)37-25-10-12-32-24-3-2-11-33-28(24)25/h2-12,14-15H,13H2,1H3,(H,34,36)
InChIKeyCRPGXIDFCVGKOV-UHFFFAOYSA-N
MW523.57 g/mol
LogP7.49
Rot. Bonds5

About 2-[6,7-difluoro-4-[4-(1,5-naphthyridin-4-yloxy)anilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione

2-[6,7-difluoro-4-[4-(1,5-naphthyridin-4-yloxy)anilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione (PubChem CID 90113748) has the molecular formula C29H19F2N5OS and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-[6,7-difluoro-4-[4-(1,5-naphthyridin-4-yloxy)anilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-[6,7-difluoro-4-[4-(1,5-naphthyridin-4-yloxy)anilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione
PubChem CID90113748
Molecular FormulaC29H19F2N5OS
Molecular Weight523.57 g/mol
Exact Mass523.13
IUPAC Name2-[6,7-difluoro-4-[4-(1,5-naphthyridin-4-yloxy)anilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione
SMILESCC1=CC=C(c2nnc(Nc3ccc(Oc4ccnc5cccnc45)cc3)c3cc(F)c(F)cc23)C(=S)C1
InChIInChI=1S/C29H19F2N5OS/c1-16-4-9-19(26(38)13-16)27-20-14-22(30)23(31)15-21(20)29(36-35-27)34-17-5-7-18(8-6-17)37-25-10-12-32-24-3-2-11-33-28(24)25/h2-12,14-15H,13H2,1H3,(H,34,36)
InChIKeyCRPGXIDFCVGKOV-UHFFFAOYSA-N
XLogP7.49
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione
CID 87354288
4-(5-fluoro-2-methoxyphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
CID 90114333
N-[4-(5,7-difluoroquinolin-4-yl)oxyphenyl]-4-phenylphthalazin-1-amine
CID 67316188
N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-4-(3-methyl-1,2-oxazol-5-yl)phthalazin-1-amine
CID 90114167
4-(4-ethynylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
CID 59427332
4-(4-chlorophenyl)-N-[4-[(6-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
CID 67318157
N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-4-piperidin-1-ylphthalazin-1-amine
CID 90114336
4-(3-chloro-4-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
CID 90113865
4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
CID 25098487
4-(4-chlorophenyl)-N-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
CID 90114060
N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phthalazin-1-amine
CID 90114165
4-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]quinoline-7-carbonitrile
CID 67317676

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-difluoro-4-[4-(1,5-naphthyridin-4-yloxy)anilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-[6,7-difluoro-4-[4-(1,5-naphthyridin-4-yloxy)anilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione (CID 90113748) is 2-[6,7-difluoro-4-[4-(1,5-naphthyridin-4-yloxy)anilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-[6,7-difluoro-4-[4-(1,5-naphthyridin-4-yloxy)anilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-[6,7-difluoro-4-[4-(1,5-naphthyridin-4-yloxy)anilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione is CC1=CC=C(c2nnc(Nc3ccc(Oc4ccnc5cccnc45)cc3)c3cc(F)c(F)cc23)C(=S)C1.
What is the InChIKey of 2-[6,7-difluoro-4-[4-(1,5-naphthyridin-4-yloxy)anilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione?
The InChIKey is CRPGXIDFCVGKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F2N5OS/c1-16-4-9-19(26(38)13-16)27-20-14-22(30)23(31)15-21(20)29(36-35-27)34-17-5-7-18(8-6-17)37-25-10-12-32-24-3-2-11-33-28(24)25/h2-12,14-15H,13H2,1H3,(H,34,36).
What are the key properties of 2-[6,7-difluoro-4-[4-(1,5-naphthyridin-4-yloxy)anilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione?
2-[6,7-difluoro-4-[4-(1,5-naphthyridin-4-yloxy)anilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione has a molecular weight of 523.57 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-difluoro-4-[4-(1,5-naphthyridin-4-yloxy)anilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 90113748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).