N-[5-[(3R)-3-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide

C27H34N6O3S — CID 149430397

About N-[5-[(3R)-3-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[(3R)-3-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 149430397) has the molecular formula C27H34N6O3S and a molecular weight of 522.68 g/mol. Its IUPAC name is N-[5-[(3R)-3-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(3R)-3-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
• PubChem CID: 149430397
• Molecular Formula: C27H34N6O3S
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.24
• IUPAC Name: N-[5-[(3R)-3-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
• SMILES: CCN(C)c1nccc(N2CCC(Oc3ccc([C@H](C)CC(=O)c4sc(NC(C)=O)nc4C)cc3)C2)n1
• InChI: InChI=1S/C27H34N6O3S/c1-6-32(5)26-28-13-11-24(31-26)33-14-12-22(16-33)36-21-9-7-20(8-10-21)17(2)15-23(35)25-18(3)29-27(37-25)30-19(4)34/h7-11,13,17,22H,6,12,14-16H2,1-5H3,(H,29,30,34)/t17-,22?/m1/s1
• InChIKey: YUYBEOTUVYFXCH-PLEWWHCXSA-N
• XLogP: 4.69
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R)-3-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[5-[(3R)-3-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 149430397) is N-[5-[(3R)-3-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[5-[(3R)-3-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[5-[(3R)-3-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide is CCN(C)c1nccc(N2CCC(Oc3ccc([C@H](C)CC(=O)c4sc(NC(C)=O)nc4C)cc3)C2)n1.

What is the InChIKey of N-[5-[(3R)-3-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The InChIKey is YUYBEOTUVYFXCH-PLEWWHCXSA-N. The full InChI is InChI=1S/C27H34N6O3S/c1-6-32(5)26-28-13-11-24(31-26)33-14-12-22(16-33)36-21-9-7-20(8-10-21)17(2)15-23(35)25-18(3)29-27(37-25)30-19(4)34/h7-11,13,17,22H,6,12,14-16H2,1-5H3,(H,29,30,34)/t17-,22?/m1/s1.

What are the key properties of N-[5-[(3R)-3-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?

N-[5-[(3R)-3-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 522.68 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3R)-3-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 149430397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).