[4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone

C26H28N6O3S — CID 59777484

About [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone

[4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone (PubChem CID 59777484) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone
• PubChem CID: 59777484
• Molecular Formula: C26H28N6O3S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.19
• IUPAC Name: [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone
• SMILES: Cc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cn4)CC3)nc(NC[C@@H](O)CO)nc2s1
• InChI: InChI=1S/C26H28N6O3S/c1-17-13-21-23(29-26(30-24(21)36-17)28-15-20(34)16-33)31-9-11-32(12-10-31)25(35)22-8-7-19(14-27-22)18-5-3-2-4-6-18/h2-8,13-14,20,33-34H,9-12,15-16H2,1H3,(H,28,29,30)/t20-/m1/s1
• InChIKey: ZFMIPAFJGQXHGJ-HXUWFJFHSA-N
• XLogP: 2.79
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone?

The IUPAC name of [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone (CID 59777484) is [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone.

What is the SMILES notation for [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone?

The canonical SMILES for [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone is Cc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cn4)CC3)nc(NC[C@@H](O)CO)nc2s1.

What is the InChIKey of [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone?

The InChIKey is ZFMIPAFJGQXHGJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-17-13-21-23(29-26(30-24(21)36-17)28-15-20(34)16-33)31-9-11-32(12-10-31)25(35)22-8-7-19(14-27-22)18-5-3-2-4-6-18/h2-8,13-14,20,33-34H,9-12,15-16H2,1H3,(H,28,29,30)/t20-/m1/s1.

What are the key properties of [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone?

[4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone has a molecular weight of 504.62 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone is sourced from PubChem (CID 59777484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).