N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide

C25H27FN6O3 — CID 90468783

IUPACN-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2OC)c1
InChIInChI=1S/C25H27FN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-22(34-3)16-27-25(30-24)29-18-8-9-21(20(26)15-18)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)
InChIKeyNNACTAQPFJPVQK-UHFFFAOYSA-N
MW478.53 g/mol
LogP4.04
Rot. Bonds8

About N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 90468783) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID90468783
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC NameN-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2OC)c1
InChIInChI=1S/C25H27FN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-22(34-3)16-27-25(30-24)29-18-8-9-21(20(26)15-18)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)
InChIKeyNNACTAQPFJPVQK-UHFFFAOYSA-N
XLogP4.04
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 90468783) is N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2OC)c1.
What is the InChIKey of N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is NNACTAQPFJPVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-22(34-3)16-27-25(30-24)29-18-8-9-21(20(26)15-18)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30).
What are the key properties of N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 478.53 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 90468783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).