N-[2-[4-[5-cyano-2-(4-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]acetamide

C22H20FN5O — CID 18516847

IUPACN-[2-[4-[5-cyano-2-(4-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)c1ccc(-c2nc(Nc3ccc(F)cc3)ncc2C#N)cc1
InChIInChI=1S/C22H20FN5O/c1-14(29)28-22(2,3)17-6-4-15(5-7-17)20-16(12-24)13-25-21(27-20)26-19-10-8-18(23)9-11-19/h4-11,13H,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyKULYECZXOSJQQD-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.27
Rot. Bonds5

About N-[2-[4-[5-cyano-2-(4-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]acetamide

N-[2-[4-[5-cyano-2-(4-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]acetamide (PubChem CID 18516847) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[2-[4-[5-cyano-2-(4-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[5-cyano-2-(4-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]acetamide
PubChem CID18516847
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC NameN-[2-[4-[5-cyano-2-(4-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)c1ccc(-c2nc(Nc3ccc(F)cc3)ncc2C#N)cc1
InChIInChI=1S/C22H20FN5O/c1-14(29)28-22(2,3)17-6-4-15(5-7-17)20-16(12-24)13-25-21(27-20)26-19-10-8-18(23)9-11-19/h4-11,13H,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyKULYECZXOSJQQD-UHFFFAOYSA-N
XLogP4.27
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[5-cyano-2-(4-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[2-[4-[5-cyano-2-(4-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]acetamide (CID 18516847) is N-[2-[4-[5-cyano-2-(4-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[2-[4-[5-cyano-2-(4-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[2-[4-[5-cyano-2-(4-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)(C)c1ccc(-c2nc(Nc3ccc(F)cc3)ncc2C#N)cc1.
What is the InChIKey of N-[2-[4-[5-cyano-2-(4-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]acetamide?
The InChIKey is KULYECZXOSJQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-14(29)28-22(2,3)17-6-4-15(5-7-17)20-16(12-24)13-25-21(27-20)26-19-10-8-18(23)9-11-19/h4-11,13H,1-3H3,(H,28,29)(H,25,26,27).
What are the key properties of N-[2-[4-[5-cyano-2-(4-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]acetamide?
N-[2-[4-[5-cyano-2-(4-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]acetamide has a molecular weight of 389.43 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[5-cyano-2-(4-fluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 18516847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).