(2S)-2-[(5-ethylpyrimidin-2-yl)amino]-3-methyl-1-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one

C26H33N5O — CID 159265149

About (2S)-2-[(5-ethylpyrimidin-2-yl)amino]-3-methyl-1-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one

(2S)-2-[(5-ethylpyrimidin-2-yl)amino]-3-methyl-1-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 159265149) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is (2S)-2-[(5-ethylpyrimidin-2-yl)amino]-3-methyl-1-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[(5-ethylpyrimidin-2-yl)amino]-3-methyl-1-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 159265149
• Molecular Formula: C26H33N5O
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.27
• IUPAC Name: (2S)-2-[(5-ethylpyrimidin-2-yl)amino]-3-methyl-1-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one
• SMILES: CCc1cnc(NC(C(=O)N2CCC[C@H]2C2=NC=C(c3ccc(C)cc3)C2)C(C)C)nc1
• InChI: InChI=1S/C26H33N5O/c1-5-19-14-28-26(29-15-19)30-24(17(2)3)25(32)31-12-6-7-23(31)22-13-21(16-27-22)20-10-8-18(4)9-11-20/h8-11,14-17,23-24H,5-7,12-13H2,1-4H3,(H,28,29,30)/t23-,24?/m0/s1
• InChIKey: KXAWHSYIUXQFQD-UXMRNZNESA-N
• XLogP: 4.66
• TPSA: 70.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-ethylpyrimidin-2-yl)amino]-3-methyl-1-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one?

The IUPAC name of (2S)-2-[(5-ethylpyrimidin-2-yl)amino]-3-methyl-1-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one (CID 159265149) is (2S)-2-[(5-ethylpyrimidin-2-yl)amino]-3-methyl-1-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one.

What is the SMILES notation for (2S)-2-[(5-ethylpyrimidin-2-yl)amino]-3-methyl-1-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one?

The canonical SMILES for (2S)-2-[(5-ethylpyrimidin-2-yl)amino]-3-methyl-1-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one is CCc1cnc(NC(C(=O)N2CCC[C@H]2C2=NC=C(c3ccc(C)cc3)C2)C(C)C)nc1.

What is the InChIKey of (2S)-2-[(5-ethylpyrimidin-2-yl)amino]-3-methyl-1-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one?

The InChIKey is KXAWHSYIUXQFQD-UXMRNZNESA-N. The full InChI is InChI=1S/C26H33N5O/c1-5-19-14-28-26(29-15-19)30-24(17(2)3)25(32)31-12-6-7-23(31)22-13-21(16-27-22)20-10-8-18(4)9-11-20/h8-11,14-17,23-24H,5-7,12-13H2,1-4H3,(H,28,29,30)/t23-,24?/m0/s1.

What are the key properties of (2S)-2-[(5-ethylpyrimidin-2-yl)amino]-3-methyl-1-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one?

(2S)-2-[(5-ethylpyrimidin-2-yl)amino]-3-methyl-1-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 431.58 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5-ethylpyrimidin-2-yl)amino]-3-methyl-1-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 159265149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).