N-[4-[[6-(4-cyanophenoxy)-4H-pyrimidin-3-yl]methylamino]-2-methylphenyl]-2-(4-fluorophenyl)acetamide

C27H24FN5O2 — CID 67267313

IUPACN-[4-[[6-(4-cyanophenoxy)-4H-pyrimidin-3-yl]methylamino]-2-methylphenyl]-2-(4-fluorophenyl)acetamide
SMILESCc1cc(NCN2C=NC(Oc3ccc(C#N)cc3)=CC2)ccc1NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C27H24FN5O2/c1-19-14-23(8-11-25(19)32-26(34)15-20-2-6-22(28)7-3-20)30-17-33-13-12-27(31-18-33)35-24-9-4-21(16-29)5-10-24/h2-12,14,18,30H,13,15,17H2,1H3,(H,32,34)
InChIKeyDAIVATDLLJNLAF-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.82
Rot. Bonds8

About N-[4-[[6-(4-cyanophenoxy)-4H-pyrimidin-3-yl]methylamino]-2-methylphenyl]-2-(4-fluorophenyl)acetamide

N-[4-[[6-(4-cyanophenoxy)-4H-pyrimidin-3-yl]methylamino]-2-methylphenyl]-2-(4-fluorophenyl)acetamide (PubChem CID 67267313) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is N-[4-[[6-(4-cyanophenoxy)-4H-pyrimidin-3-yl]methylamino]-2-methylphenyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[[6-(4-cyanophenoxy)-4H-pyrimidin-3-yl]methylamino]-2-methylphenyl]-2-(4-fluorophenyl)acetamide
PubChem CID67267313
Molecular FormulaC27H24FN5O2
Molecular Weight469.52 g/mol
Exact Mass469.19
IUPAC NameN-[4-[[6-(4-cyanophenoxy)-4H-pyrimidin-3-yl]methylamino]-2-methylphenyl]-2-(4-fluorophenyl)acetamide
SMILESCc1cc(NCN2C=NC(Oc3ccc(C#N)cc3)=CC2)ccc1NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C27H24FN5O2/c1-19-14-23(8-11-25(19)32-26(34)15-20-2-6-22(28)7-3-20)30-17-33-13-12-27(31-18-33)35-24-9-4-21(16-29)5-10-24/h2-12,14,18,30H,13,15,17H2,1H3,(H,32,34)
InChIKeyDAIVATDLLJNLAF-UHFFFAOYSA-N
XLogP4.82
TPSA89.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(4-cyanophenoxy)-4H-pyrimidin-3-yl]methylamino]-2-methylphenyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[4-[[6-(4-cyanophenoxy)-4H-pyrimidin-3-yl]methylamino]-2-methylphenyl]-2-(4-fluorophenyl)acetamide (CID 67267313) is N-[4-[[6-(4-cyanophenoxy)-4H-pyrimidin-3-yl]methylamino]-2-methylphenyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[4-[[6-(4-cyanophenoxy)-4H-pyrimidin-3-yl]methylamino]-2-methylphenyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[4-[[6-(4-cyanophenoxy)-4H-pyrimidin-3-yl]methylamino]-2-methylphenyl]-2-(4-fluorophenyl)acetamide is Cc1cc(NCN2C=NC(Oc3ccc(C#N)cc3)=CC2)ccc1NC(=O)Cc1ccc(F)cc1.
What is the InChIKey of N-[4-[[6-(4-cyanophenoxy)-4H-pyrimidin-3-yl]methylamino]-2-methylphenyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is DAIVATDLLJNLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O2/c1-19-14-23(8-11-25(19)32-26(34)15-20-2-6-22(28)7-3-20)30-17-33-13-12-27(31-18-33)35-24-9-4-21(16-29)5-10-24/h2-12,14,18,30H,13,15,17H2,1H3,(H,32,34).
What are the key properties of N-[4-[[6-(4-cyanophenoxy)-4H-pyrimidin-3-yl]methylamino]-2-methylphenyl]-2-(4-fluorophenyl)acetamide?
N-[4-[[6-(4-cyanophenoxy)-4H-pyrimidin-3-yl]methylamino]-2-methylphenyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 469.52 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(4-cyanophenoxy)-4H-pyrimidin-3-yl]methylamino]-2-methylphenyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 67267313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).