N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide

C26H27F2N5O3 — CID 177364765

IUPACN-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide
SMILESC=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(CC)cc2F)c1C
InChIInChI=1S/C26H27F2N5O3/c1-5-16-7-8-18(20(28)11-16)26(35)32-21-13-17(27)12-19(15(21)3)23-24(25(29)31-14-30-23)36-10-9-33(4)22(34)6-2/h6-8,11-14H,2,5,9-10H2,1,3-4H3,(H,32,35)(H2,29,30,31)
InChIKeyDGWVTNSNFZIRMD-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.15
Rot. Bonds9

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

N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide (PubChem CID 177364765) has the molecular formula C26H27F2N5O3 and a molecular weight of 495.53 g/mol. Its IUPAC name is N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide
PubChem CID177364765
Molecular FormulaC26H27F2N5O3
Molecular Weight495.53 g/mol
Exact Mass495.21
IUPAC NameN-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide
SMILESC=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(CC)cc2F)c1C
InChIInChI=1S/C26H27F2N5O3/c1-5-16-7-8-18(20(28)11-16)26(35)32-21-13-17(27)12-19(15(21)3)23-24(25(29)31-14-30-23)36-10-9-33(4)22(34)6-2/h6-8,11-14H,2,5,9-10H2,1,3-4H3,(H,32,35)(H2,29,30,31)
InChIKeyDGWVTNSNFZIRMD-UHFFFAOYSA-N
XLogP4.15
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide?
The IUPAC name of N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide (CID 177364765) is N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide.
What is the SMILES notation for N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide?
The canonical SMILES for N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide is C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(CC)cc2F)c1C.
What is the InChIKey of N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide?
The InChIKey is DGWVTNSNFZIRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O3/c1-5-16-7-8-18(20(28)11-16)26(35)32-21-13-17(27)12-19(15(21)3)23-24(25(29)31-14-30-23)36-10-9-33(4)22(34)6-2/h6-8,11-14H,2,5,9-10H2,1,3-4H3,(H,32,35)(H2,29,30,31).
What are the key properties of N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide?
N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide has a molecular weight of 495.53 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide is sourced from PubChem (CID 177364765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).