N-(4-acetylphenyl)-4-[2-(3-fluoro-4-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]piperazine-1-carboxamide

C28H32FN7O3 — CID 175043812

IUPACN-(4-acetylphenyl)-4-[2-(3-fluoro-4-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(c3nc(Nc4ccc(C5CNCCO5)c(F)c4)ncc3C)CC2)cc1
InChIInChI=1S/C28H32FN7O3/c1-18-16-31-27(32-22-7-8-23(24(29)15-22)25-17-30-9-14-39-25)34-26(18)35-10-12-36(13-11-35)28(38)33-21-5-3-20(4-6-21)19(2)37/h3-8,15-16,25,30H,9-14,17H2,1-2H3,(H,33,38)(H,31,32,34)
InChIKeyTZUDBOAICOHYPH-UHFFFAOYSA-N
MW533.61 g/mol
LogP3.89
Rot. Bonds6

About N-(4-acetylphenyl)-4-[2-(3-fluoro-4-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]piperazine-1-carboxamide

N-(4-acetylphenyl)-4-[2-(3-fluoro-4-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 175043812) has the molecular formula C28H32FN7O3 and a molecular weight of 533.61 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-[2-(3-fluoro-4-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-[2-(3-fluoro-4-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID175043812
Molecular FormulaC28H32FN7O3
Molecular Weight533.61 g/mol
Exact Mass533.26
IUPAC NameN-(4-acetylphenyl)-4-[2-(3-fluoro-4-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(c3nc(Nc4ccc(C5CNCCO5)c(F)c4)ncc3C)CC2)cc1
InChIInChI=1S/C28H32FN7O3/c1-18-16-31-27(32-22-7-8-23(24(29)15-22)25-17-30-9-14-39-25)34-26(18)35-10-12-36(13-11-35)28(38)33-21-5-3-20(4-6-21)19(2)37/h3-8,15-16,25,30H,9-14,17H2,1-2H3,(H,33,38)(H,31,32,34)
InChIKeyTZUDBOAICOHYPH-UHFFFAOYSA-N
XLogP3.89
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-[2-(3-fluoro-4-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-4-[2-(3-fluoro-4-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]piperazine-1-carboxamide (CID 175043812) is N-(4-acetylphenyl)-4-[2-(3-fluoro-4-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-[2-(3-fluoro-4-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-4-[2-(3-fluoro-4-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]piperazine-1-carboxamide is CC(=O)c1ccc(NC(=O)N2CCN(c3nc(Nc4ccc(C5CNCCO5)c(F)c4)ncc3C)CC2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-[2-(3-fluoro-4-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is TZUDBOAICOHYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O3/c1-18-16-31-27(32-22-7-8-23(24(29)15-22)25-17-30-9-14-39-25)34-26(18)35-10-12-36(13-11-35)28(38)33-21-5-3-20(4-6-21)19(2)37/h3-8,15-16,25,30H,9-14,17H2,1-2H3,(H,33,38)(H,31,32,34).
What are the key properties of N-(4-acetylphenyl)-4-[2-(3-fluoro-4-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]piperazine-1-carboxamide?
N-(4-acetylphenyl)-4-[2-(3-fluoro-4-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 533.61 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-[2-(3-fluoro-4-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 175043812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).