N-[3-[6-amino-5-(1-prop-2-enoylazetidin-3-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

C27H25F2N5O3 — CID 118107484

IUPACN-[3-[6-amino-5-(1-prop-2-enoylazetidin-3-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
SMILESC=CC(=O)N1CC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3F)c2C)C1
InChIInChI=1S/C27H25F2N5O3/c1-3-23(35)34-11-18(12-34)37-25-24(31-13-32-26(25)30)20-9-17(28)10-22(14(20)2)33-27(36)19-7-6-16(8-21(19)29)15-4-5-15/h3,6-10,13,15,18H,1,4-5,11-12H2,2H3,(H,33,36)(H2,30,31,32)
InChIKeyOSLWRSOLKHYZCC-UHFFFAOYSA-N
MW505.53 g/mol
LogP4.22
Rot. Bonds7

About N-[3-[6-amino-5-(1-prop-2-enoylazetidin-3-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

N-[3-[6-amino-5-(1-prop-2-enoylazetidin-3-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (PubChem CID 118107484) has the molecular formula C27H25F2N5O3 and a molecular weight of 505.53 g/mol. Its IUPAC name is N-[3-[6-amino-5-(1-prop-2-enoylazetidin-3-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-(1-prop-2-enoylazetidin-3-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
PubChem CID118107484
Molecular FormulaC27H25F2N5O3
Molecular Weight505.53 g/mol
Exact Mass505.19
IUPAC NameN-[3-[6-amino-5-(1-prop-2-enoylazetidin-3-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
SMILESC=CC(=O)N1CC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3F)c2C)C1
InChIInChI=1S/C27H25F2N5O3/c1-3-23(35)34-11-18(12-34)37-25-24(31-13-32-26(25)30)20-9-17(28)10-22(14(20)2)33-27(36)19-7-6-16(8-21(19)29)15-4-5-15/h3,6-10,13,15,18H,1,4-5,11-12H2,2H3,(H,33,36)(H2,30,31,32)
InChIKeyOSLWRSOLKHYZCC-UHFFFAOYSA-N
XLogP4.22
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 54.22
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-(1-prop-2-enoylazetidin-3-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The IUPAC name of N-[3-[6-amino-5-(1-prop-2-enoylazetidin-3-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (CID 118107484) is N-[3-[6-amino-5-(1-prop-2-enoylazetidin-3-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for N-[3-[6-amino-5-(1-prop-2-enoylazetidin-3-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for N-[3-[6-amino-5-(1-prop-2-enoylazetidin-3-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is C=CC(=O)N1CC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3F)c2C)C1.
What is the InChIKey of N-[3-[6-amino-5-(1-prop-2-enoylazetidin-3-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The InChIKey is OSLWRSOLKHYZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O3/c1-3-23(35)34-11-18(12-34)37-25-24(31-13-32-26(25)30)20-9-17(28)10-22(14(20)2)33-27(36)19-7-6-16(8-21(19)29)15-4-5-15/h3,6-10,13,15,18H,1,4-5,11-12H2,2H3,(H,33,36)(H2,30,31,32).
What are the key properties of N-[3-[6-amino-5-(1-prop-2-enoylazetidin-3-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
N-[3-[6-amino-5-(1-prop-2-enoylazetidin-3-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide has a molecular weight of 505.53 g/mol, XLogP of 4.22, 7 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-(1-prop-2-enoylazetidin-3-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 118107484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).