2-[4-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetamide

C23H21ClFN7O2S — CID 176867580

About 2-[4-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetamide

2-[4-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetamide (PubChem CID 176867580) has the molecular formula C23H21ClFN7O2S and a molecular weight of 513.99 g/mol. Its IUPAC name is 2-[4-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetamide
• PubChem CID: 176867580
• Molecular Formula: C23H21ClFN7O2S
• Molecular Weight: 513.99 g/mol
• Exact Mass: 513.11
• IUPAC Name: 2-[4-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetamide
• SMILES: NC(=O)Cc1ccc(Nc2nc(N3CC=C(c4ncc(Cl)cn4)CC3)nc3c2[S@](=O)CC3)cc1F
• InChI: InChI=1S/C23H21ClFN7O2S/c24-15-11-27-21(28-12-15)13-3-6-32(7-4-13)23-30-18-5-8-35(34)20(18)22(31-23)29-16-2-1-14(9-19(26)33)17(25)10-16/h1-3,10-12H,4-9H2,(H2,26,33)(H,29,30,31)/t35-/m1/s1
• InChIKey: QPUUOEYQGIZJJL-PGUFJCEWSA-N
• XLogP: 2.79
• TPSA: 126.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.99
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetamide?

The IUPAC name of 2-[4-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetamide (CID 176867580) is 2-[4-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetamide.

What is the SMILES notation for 2-[4-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetamide?

The canonical SMILES for 2-[4-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetamide is NC(=O)Cc1ccc(Nc2nc(N3CC=C(c4ncc(Cl)cn4)CC3)nc3c2[S@](=O)CC3)cc1F.

What is the InChIKey of 2-[4-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetamide?

The InChIKey is QPUUOEYQGIZJJL-PGUFJCEWSA-N. The full InChI is InChI=1S/C23H21ClFN7O2S/c24-15-11-27-21(28-12-15)13-3-6-32(7-4-13)23-30-18-5-8-35(34)20(18)22(31-23)29-16-2-1-14(9-19(26)33)17(25)10-16/h1-3,10-12H,4-9H2,(H2,26,33)(H,29,30,31)/t35-/m1/s1.

What are the key properties of 2-[4-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetamide?

2-[4-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetamide has a molecular weight of 513.99 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-fluorophenyl]acetamide is sourced from PubChem (CID 176867580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).