N-[3-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C25H33F3N6O3 — CID 162468128

About N-[3-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

N-[3-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162468128) has the molecular formula C25H33F3N6O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is N-[3-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 162468128
• Molecular Formula: C25H33F3N6O3
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.26
• IUPAC Name: N-[3-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(N[C@@H](C)CO)nc(N2CCOCC2)n1
• InChI: InChI=1S/C25H33F3N6O3/c1-16-3-4-19(30-24(36)34-6-5-18(14-34)13-25(26,27)28)11-20(16)21-12-22(29-17(2)15-35)32-23(31-21)33-7-9-37-10-8-33/h3-4,11-12,17-18,35H,5-10,13-15H2,1-2H3,(H,30,36)(H,29,31,32)/t17-,18?/m0/s1
• InChIKey: MQNIGDDXBVTGEP-ZENAZSQFSA-N
• XLogP: 3.89
• TPSA: 102.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of N-[3-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162468128) is N-[3-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[3-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for N-[3-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(N[C@@H](C)CO)nc(N2CCOCC2)n1.

What is the InChIKey of N-[3-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is MQNIGDDXBVTGEP-ZENAZSQFSA-N. The full InChI is InChI=1S/C25H33F3N6O3/c1-16-3-4-19(30-24(36)34-6-5-18(14-34)13-25(26,27)28)11-20(16)21-12-22(29-17(2)15-35)32-23(31-21)33-7-9-37-10-8-33/h3-4,11-12,17-18,35H,5-10,13-15H2,1-2H3,(H,30,36)(H,29,31,32)/t17-,18?/m0/s1.

What are the key properties of N-[3-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

N-[3-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162468128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).