4-[3-(2-acetamidopropan-2-yl)-5-(trifluoromethyl)anilino]-2-[(3S)-3-aminopiperidin-1-yl]pyrimidine-5-carboxamide

C22H28F3N7O2 — CID 155682157

IUPAC4-[3-(2-acetamidopropan-2-yl)-5-(trifluoromethyl)anilino]-2-[(3S)-3-aminopiperidin-1-yl]pyrimidine-5-carboxamide
SMILESCC(=O)NC(C)(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C22H28F3N7O2/c1-12(33)31-21(2,3)13-7-14(22(23,24)25)9-16(8-13)29-19-17(18(27)34)10-28-20(30-19)32-6-4-5-15(26)11-32/h7-10,15H,4-6,11,26H2,1-3H3,(H2,27,34)(H,31,33)(H,28,29,30)/t15-/m0/s1
InChIKeyCFTJUXSTBVMSOZ-HNNXBMFYSA-N
MW479.51 g/mol
LogP2.64
Rot. Bonds6

About 4-[3-(2-acetamidopropan-2-yl)-5-(trifluoromethyl)anilino]-2-[(3S)-3-aminopiperidin-1-yl]pyrimidine-5-carboxamide

4-[3-(2-acetamidopropan-2-yl)-5-(trifluoromethyl)anilino]-2-[(3S)-3-aminopiperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 155682157) has the molecular formula C22H28F3N7O2 and a molecular weight of 479.51 g/mol. Its IUPAC name is 4-[3-(2-acetamidopropan-2-yl)-5-(trifluoromethyl)anilino]-2-[(3S)-3-aminopiperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[3-(2-acetamidopropan-2-yl)-5-(trifluoromethyl)anilino]-2-[(3S)-3-aminopiperidin-1-yl]pyrimidine-5-carboxamide
PubChem CID155682157
Molecular FormulaC22H28F3N7O2
Molecular Weight479.51 g/mol
Exact Mass479.23
IUPAC Name4-[3-(2-acetamidopropan-2-yl)-5-(trifluoromethyl)anilino]-2-[(3S)-3-aminopiperidin-1-yl]pyrimidine-5-carboxamide
SMILESCC(=O)NC(C)(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C22H28F3N7O2/c1-12(33)31-21(2,3)13-7-14(22(23,24)25)9-16(8-13)29-19-17(18(27)34)10-28-20(30-19)32-6-4-5-15(26)11-32/h7-10,15H,4-6,11,26H2,1-3H3,(H2,27,34)(H,31,33)(H,28,29,30)/t15-/m0/s1
InChIKeyCFTJUXSTBVMSOZ-HNNXBMFYSA-N
XLogP2.64
TPSA139.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[3-(2-acetamidopropan-2-yl)-5-(trifluoromethyl)anilino]-2-[(3S)-3-aminopiperidin-1-yl]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Prt-060318
CID 11493841
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 145946080
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108892
2-cyano-4-(cyclohexylamino)-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108902
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108904
Imanixil
CID 216289
Syk Inhibitor II
CID 9549296
Aminopyrimidine amide, 13d
CID 16118739
2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide
CID 145946079
2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-carboxamide
CID 56673153
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 28
CID 57340676
6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide
CID 165415067

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-acetamidopropan-2-yl)-5-(trifluoromethyl)anilino]-2-[(3S)-3-aminopiperidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-[3-(2-acetamidopropan-2-yl)-5-(trifluoromethyl)anilino]-2-[(3S)-3-aminopiperidin-1-yl]pyrimidine-5-carboxamide (CID 155682157) is 4-[3-(2-acetamidopropan-2-yl)-5-(trifluoromethyl)anilino]-2-[(3S)-3-aminopiperidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[3-(2-acetamidopropan-2-yl)-5-(trifluoromethyl)anilino]-2-[(3S)-3-aminopiperidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[3-(2-acetamidopropan-2-yl)-5-(trifluoromethyl)anilino]-2-[(3S)-3-aminopiperidin-1-yl]pyrimidine-5-carboxamide is CC(=O)NC(C)(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-(2-acetamidopropan-2-yl)-5-(trifluoromethyl)anilino]-2-[(3S)-3-aminopiperidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is CFTJUXSTBVMSOZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28F3N7O2/c1-12(33)31-21(2,3)13-7-14(22(23,24)25)9-16(8-13)29-19-17(18(27)34)10-28-20(30-19)32-6-4-5-15(26)11-32/h7-10,15H,4-6,11,26H2,1-3H3,(H2,27,34)(H,31,33)(H,28,29,30)/t15-/m0/s1.
What are the key properties of 4-[3-(2-acetamidopropan-2-yl)-5-(trifluoromethyl)anilino]-2-[(3S)-3-aminopiperidin-1-yl]pyrimidine-5-carboxamide?
4-[3-(2-acetamidopropan-2-yl)-5-(trifluoromethyl)anilino]-2-[(3S)-3-aminopiperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 479.51 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-acetamidopropan-2-yl)-5-(trifluoromethyl)anilino]-2-[(3S)-3-aminopiperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 155682157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).