N-[3-[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C49H51F2N11O5 — CID 143919284

IUPACN-[3-[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CN4CCOCC4)cc3)ncc2F)c1
InChIInChI=1S/C25H27FN6O2.C24H24FN5O3/c1-3-23(33)28-20-5-4-6-21(15-20)34-24-22(26)16-27-25(30-24)29-19-9-7-18(8-10-19)17-32-13-11-31(2)12-14-32;1-2-22(31)27-19-4-3-5-20(14-19)33-23-21(25)15-26-24(29-23)28-18-8-6-17(7-9-18)16-30-10-12-32-13-11-30/h3-10,15-16H,1,11-14,17H2,2H3,(H,28,33)(H,27,29,30);2-9,14-15H,1,10-13,16H2,(H,27,31)(H,26,28,29)
InChIKeyWVQKZFHLVBRTFX-UHFFFAOYSA-N
MW912.02 g/mol
LogP8.13
Rot. Bonds16

About N-[3-[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 143919284) has the molecular formula C49H51F2N11O5 and a molecular weight of 912.02 g/mol. Its IUPAC name is N-[3-[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID143919284
Molecular FormulaC49H51F2N11O5
Molecular Weight912.02 g/mol
Exact Mass911.40
IUPAC NameN-[3-[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CN4CCOCC4)cc3)ncc2F)c1
InChIInChI=1S/C25H27FN6O2.C24H24FN5O3/c1-3-23(33)28-20-5-4-6-21(15-20)34-24-22(26)16-27-25(30-24)29-19-9-7-18(8-10-19)17-32-13-11-31(2)12-14-32;1-2-22(31)27-19-4-3-5-20(14-19)33-23-21(25)15-26-24(29-23)28-18-8-6-17(7-9-18)16-30-10-12-32-13-11-30/h3-10,15-16H,1,11-14,17H2,2H3,(H,28,33)(H,27,29,30);2-9,14-15H,1,10-13,16H2,(H,27,31)(H,26,28,29)
InChIKeyWVQKZFHLVBRTFX-UHFFFAOYSA-N
XLogP8.13
TPSA171.23 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.02
LogP ≤ 58.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 143919284) is N-[3-[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CN4CCOCC4)cc3)ncc2F)c1.
What is the InChIKey of N-[3-[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is WVQKZFHLVBRTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2.C24H24FN5O3/c1-3-23(33)28-20-5-4-6-21(15-20)34-24-22(26)16-27-25(30-24)29-19-9-7-18(8-10-19)17-32-13-11-31(2)12-14-32;1-2-22(31)27-19-4-3-5-20(14-19)33-23-21(25)15-26-24(29-23)28-18-8-6-17(7-9-18)16-30-10-12-32-13-11-30/h3-10,15-16H,1,11-14,17H2,2H3,(H,28,33)(H,27,29,30);2-9,14-15H,1,10-13,16H2,(H,27,31)(H,26,28,29).
What are the key properties of N-[3-[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 912.02 g/mol, XLogP of 8.13, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 143919284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).