N-[4-[[3-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine

C37H36FN9O — CID 24855948

IUPACN-[4-[[3-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
SMILESCN1CCN(CCCNc2ncc(F)c(-c3cccnc3Oc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)n2)CC1
InChIInChI=1S/C37H36FN9O/c1-46-21-23-47(24-22-46)20-8-19-40-37-41-25-32(38)34(43-37)31-13-7-18-39-36(31)48-28-16-14-27(15-17-28)42-35-30-12-6-5-11-29(30)33(44-45-35)26-9-3-2-4-10-26/h2-7,9-18,25H,8,19-24H2,1H3,(H,42,45)(H,40,41,43)
InChIKeyFOJXWIGXDIJDPW-UHFFFAOYSA-N
MW641.76 g/mol
LogP6.87
Rot. Bonds11

About N-[4-[[3-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine

N-[4-[[3-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (PubChem CID 24855948) has the molecular formula C37H36FN9O and a molecular weight of 641.76 g/mol. Its IUPAC name is N-[4-[[3-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[[3-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
PubChem CID24855948
Molecular FormulaC37H36FN9O
Molecular Weight641.76 g/mol
Exact Mass641.30
IUPAC NameN-[4-[[3-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
SMILESCN1CCN(CCCNc2ncc(F)c(-c3cccnc3Oc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)n2)CC1
InChIInChI=1S/C37H36FN9O/c1-46-21-23-47(24-22-46)20-8-19-40-37-41-25-32(38)34(43-37)31-13-7-18-39-36(31)48-28-16-14-27(15-17-28)42-35-30-12-6-5-11-29(30)33(44-45-35)26-9-3-2-4-10-26/h2-7,9-18,25H,8,19-24H2,1H3,(H,42,45)(H,40,41,43)
InChIKeyFOJXWIGXDIJDPW-UHFFFAOYSA-N
XLogP6.87
TPSA104.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.76
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-((3-(2-Amino-4-pyrimidinyl)-2-pyridinyl)oxy)phenyl)-4-(4-methyl-2-thienyl)-1-phthalazinamine
CID 24856041
6-(3-fluoropyridin-2-yloxy)-N-(1-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 23160287
N-(4-(3-(3-amino-1H-pyrazol-4-yl)pyridin-2-yloxy)phenyl)-4-p-tolylphthalazin-1-amine
CID 24855973
N-(4-(3-(2-(Methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)-4-phenylphthalazin-1-amine
CID 46929751
4-(4-Fluorophenyl)-N-(4-(3-(2-(methylamino)pyrimidin-4-yl)-pyridin-2-yloxy)phenyl)phthalazin-1-amine
CID 46929857
1-[1-[4,5-Dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea
CID 163215590
1-[1-[4,5-Dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 163215596
7-Fluoro-6-methoxy-4-[6-(4-piperidin-4-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 168430301
1-[1-[4,5-Dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 168280310
4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine
CID 20819964
N-[2-(4-propan-2-ylphenyl)ethyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine
CID 117967701
7-[[1-[2-[methyl(quinolin-4-yl)amino]ethyl]piperidin-4-yl]methoxy]-N-(3-phenylpropyl)quinazolin-4-amine
CID 117967743

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The IUPAC name of N-[4-[[3-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (CID 24855948) is N-[4-[[3-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine.
What is the SMILES notation for N-[4-[[3-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The canonical SMILES for N-[4-[[3-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is CN1CCN(CCCNc2ncc(F)c(-c3cccnc3Oc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)n2)CC1.
What is the InChIKey of N-[4-[[3-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The InChIKey is FOJXWIGXDIJDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN9O/c1-46-21-23-47(24-22-46)20-8-19-40-37-41-25-32(38)34(43-37)31-13-7-18-39-36(31)48-28-16-14-27(15-17-28)42-35-30-12-6-5-11-29(30)33(44-45-35)26-9-3-2-4-10-26/h2-7,9-18,25H,8,19-24H2,1H3,(H,42,45)(H,40,41,43).
What are the key properties of N-[4-[[3-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
N-[4-[[3-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine has a molecular weight of 641.76 g/mol, XLogP of 6.87, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is sourced from PubChem (CID 24855948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).