(2S)-2-hydroxy-3-[4-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanal

C24H31N7O3S — CID 24946878

About (2S)-2-hydroxy-3-[4-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanal

(2S)-2-hydroxy-3-[4-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanal (PubChem CID 24946878) has the molecular formula C24H31N7O3S and a molecular weight of 497.63 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[4-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanal.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-3-[4-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanal
• PubChem CID: 24946878
• Molecular Formula: C24H31N7O3S
• Molecular Weight: 497.63 g/mol
• Exact Mass: 497.22
• IUPAC Name: (2S)-2-hydroxy-3-[4-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanal
• SMILES: CNc1ccc(-c2nc(N3CCOCC3)c3cc(CN4CCN(C[C@H](O)C=O)CC4)sc3n2)cn1
• InChI: InChI=1S/C24H31N7O3S/c1-25-21-3-2-17(13-26-21)22-27-23(31-8-10-34-11-9-31)20-12-19(35-24(20)28-22)15-30-6-4-29(5-7-30)14-18(33)16-32/h2-3,12-13,16,18,33H,4-11,14-15H2,1H3,(H,25,26)/t18-/m0/s1
• InChIKey: CXOPUXTZZYXRPD-SFHVURJKSA-N
• XLogP: 1.31
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.63
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[4-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanal?

The IUPAC name of (2S)-2-hydroxy-3-[4-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanal (CID 24946878) is (2S)-2-hydroxy-3-[4-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanal.

What is the SMILES notation for (2S)-2-hydroxy-3-[4-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanal?

The canonical SMILES for (2S)-2-hydroxy-3-[4-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanal is CNc1ccc(-c2nc(N3CCOCC3)c3cc(CN4CCN(C[C@H](O)C=O)CC4)sc3n2)cn1.

What is the InChIKey of (2S)-2-hydroxy-3-[4-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanal?

The InChIKey is CXOPUXTZZYXRPD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31N7O3S/c1-25-21-3-2-17(13-26-21)22-27-23(31-8-10-34-11-9-31)20-12-19(35-24(20)28-22)15-30-6-4-29(5-7-30)14-18(33)16-32/h2-3,12-13,16,18,33H,4-11,14-15H2,1H3,(H,25,26)/t18-/m0/s1.

What are the key properties of (2S)-2-hydroxy-3-[4-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanal?

(2S)-2-hydroxy-3-[4-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanal has a molecular weight of 497.63 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-3-[4-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanal is sourced from PubChem (CID 24946878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).