N-[3-[6-amino-5-(3-methyliminohex-4-ynoxy)pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

C28H27F2N5O2 — CID 175447654

IUPACN-[3-[6-amino-5-(3-methyliminohex-4-ynoxy)pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
SMILESCC#C/C(CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C)=N\C
InChIInChI=1S/C28H27F2N5O2/c1-4-5-20(32-3)10-11-37-26-25(33-15-34-27(26)31)22-13-19(29)14-24(16(22)2)35-28(36)21-9-8-18(12-23(21)30)17-6-7-17/h8-9,12-15,17H,6-7,10-11H2,1-3H3,(H,35,36)(H2,31,33,34)/b32-20+
InChIKeyYHJAOIUXLLFQIA-UZWMFBFFSA-N
MW503.55 g/mol
LogP5.31
Rot. Bonds8

About N-[3-[6-amino-5-(3-methyliminohex-4-ynoxy)pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

N-[3-[6-amino-5-(3-methyliminohex-4-ynoxy)pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (PubChem CID 175447654) has the molecular formula C28H27F2N5O2 and a molecular weight of 503.55 g/mol. Its IUPAC name is N-[3-[6-amino-5-(3-methyliminohex-4-ynoxy)pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-(3-methyliminohex-4-ynoxy)pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
PubChem CID175447654
Molecular FormulaC28H27F2N5O2
Molecular Weight503.55 g/mol
Exact Mass503.21
IUPAC NameN-[3-[6-amino-5-(3-methyliminohex-4-ynoxy)pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
SMILESCC#C/C(CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C)=N\C
InChIInChI=1S/C28H27F2N5O2/c1-4-5-20(32-3)10-11-37-26-25(33-15-34-27(26)31)22-13-19(29)14-24(16(22)2)35-28(36)21-9-8-18(12-23(21)30)17-6-7-17/h8-9,12-15,17H,6-7,10-11H2,1-3H3,(H,35,36)(H2,31,33,34)/b32-20+
InChIKeyYHJAOIUXLLFQIA-UZWMFBFFSA-N
XLogP5.31
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-(3-methyliminohex-4-ynoxy)pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The IUPAC name of N-[3-[6-amino-5-(3-methyliminohex-4-ynoxy)pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (CID 175447654) is N-[3-[6-amino-5-(3-methyliminohex-4-ynoxy)pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for N-[3-[6-amino-5-(3-methyliminohex-4-ynoxy)pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for N-[3-[6-amino-5-(3-methyliminohex-4-ynoxy)pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is CC#C/C(CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C)=N\C.
What is the InChIKey of N-[3-[6-amino-5-(3-methyliminohex-4-ynoxy)pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The InChIKey is YHJAOIUXLLFQIA-UZWMFBFFSA-N. The full InChI is InChI=1S/C28H27F2N5O2/c1-4-5-20(32-3)10-11-37-26-25(33-15-34-27(26)31)22-13-19(29)14-24(16(22)2)35-28(36)21-9-8-18(12-23(21)30)17-6-7-17/h8-9,12-15,17H,6-7,10-11H2,1-3H3,(H,35,36)(H2,31,33,34)/b32-20+.
What are the key properties of N-[3-[6-amino-5-(3-methyliminohex-4-ynoxy)pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
N-[3-[6-amino-5-(3-methyliminohex-4-ynoxy)pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide has a molecular weight of 503.55 g/mol, XLogP of 5.31, 8 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-(3-methyliminohex-4-ynoxy)pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 175447654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).