2-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide

C20H24N6O2S — CID 11956814

About 2-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide

2-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide (PubChem CID 11956814) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
• PubChem CID: 11956814
• Molecular Formula: C20H24N6O2S
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.17
• IUPAC Name: 2-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
• SMILES: CCN[C@H]1CCN(CC(=O)Nc2cc(-c3nccs3)nc(-c3ccc(C)o3)n2)C1
• InChI: InChI=1S/C20H24N6O2S/c1-3-21-14-6-8-26(11-14)12-18(27)24-17-10-15(20-22-7-9-29-20)23-19(25-17)16-5-4-13(2)28-16/h4-5,7,9-10,14,21H,3,6,8,11-12H2,1-2H3,(H,23,24,25,27)/t14-/m0/s1
• InChIKey: HPPCUTKLLPSLCN-AWEZNQCLSA-N
• XLogP: 2.79
• TPSA: 96.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide?

The IUPAC name of 2-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide (CID 11956814) is 2-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide.

What is the SMILES notation for 2-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide?

The canonical SMILES for 2-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide is CCN[C@H]1CCN(CC(=O)Nc2cc(-c3nccs3)nc(-c3ccc(C)o3)n2)C1.

What is the InChIKey of 2-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide?

The InChIKey is HPPCUTKLLPSLCN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-3-21-14-6-8-26(11-14)12-18(27)24-17-10-15(20-22-7-9-29-20)23-19(25-17)16-5-4-13(2)28-16/h4-5,7,9-10,14,21H,3,6,8,11-12H2,1-2H3,(H,23,24,25,27)/t14-/m0/s1.

What are the key properties of 2-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide?

2-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide has a molecular weight of 412.52 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide is sourced from PubChem (CID 11956814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).