N-[3-[6-amino-5-[2-(prop-2-enoylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

C26H25F2N5O3 — CID 118107429

IUPACN-[3-[6-amino-5-[2-(prop-2-enoylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
SMILESC=CC(=O)NCCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIInChI=1S/C26H25F2N5O3/c1-3-22(34)30-8-9-36-24-23(31-13-32-25(24)29)19-11-17(27)12-21(14(19)2)33-26(35)18-7-6-16(10-20(18)28)15-4-5-15/h3,6-7,10-13,15H,1,4-5,8-9H2,2H3,(H,30,34)(H,33,35)(H2,29,31,32)
InChIKeyQYSHAEHPLLSZKX-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.12
Rot. Bonds9

About N-[3-[6-amino-5-[2-(prop-2-enoylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

N-[3-[6-amino-5-[2-(prop-2-enoylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (PubChem CID 118107429) has the molecular formula C26H25F2N5O3 and a molecular weight of 493.51 g/mol. Its IUPAC name is N-[3-[6-amino-5-[2-(prop-2-enoylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-[2-(prop-2-enoylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
PubChem CID118107429
Molecular FormulaC26H25F2N5O3
Molecular Weight493.51 g/mol
Exact Mass493.19
IUPAC NameN-[3-[6-amino-5-[2-(prop-2-enoylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
SMILESC=CC(=O)NCCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIInChI=1S/C26H25F2N5O3/c1-3-22(34)30-8-9-36-24-23(31-13-32-25(24)29)19-11-17(27)12-21(14(19)2)33-26(35)18-7-6-16(10-20(18)28)15-4-5-15/h3,6-7,10-13,15H,1,4-5,8-9H2,2H3,(H,30,34)(H,33,35)(H2,29,31,32)
InChIKeyQYSHAEHPLLSZKX-UHFFFAOYSA-N
XLogP4.12
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[6-amino-5-[2-(prop-2-enoylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The IUPAC name of N-[3-[6-amino-5-[2-(prop-2-enoylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (CID 118107429) is N-[3-[6-amino-5-[2-(prop-2-enoylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for N-[3-[6-amino-5-[2-(prop-2-enoylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for N-[3-[6-amino-5-[2-(prop-2-enoylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is C=CC(=O)NCCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C.
What is the InChIKey of N-[3-[6-amino-5-[2-(prop-2-enoylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The InChIKey is QYSHAEHPLLSZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O3/c1-3-22(34)30-8-9-36-24-23(31-13-32-25(24)29)19-11-17(27)12-21(14(19)2)33-26(35)18-7-6-16(10-20(18)28)15-4-5-15/h3,6-7,10-13,15H,1,4-5,8-9H2,2H3,(H,30,34)(H,33,35)(H2,29,31,32).
What are the key properties of N-[3-[6-amino-5-[2-(prop-2-enoylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
N-[3-[6-amino-5-[2-(prop-2-enoylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide has a molecular weight of 493.51 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-5-[2-(prop-2-enoylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 118107429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).