(2S)-1-[4-[[2-[2-(dimethylamino)pyrimidin-5-yl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxybut-3-en-1-one

C26H34N8O3S — CID 143690070

About (2S)-1-[4-[[2-[2-(dimethylamino)pyrimidin-5-yl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxybut-3-en-1-one

(2S)-1-[4-[[2-[2-(dimethylamino)pyrimidin-5-yl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxybut-3-en-1-one (PubChem CID 143690070) has the molecular formula C26H34N8O3S and a molecular weight of 538.68 g/mol. Its IUPAC name is (2S)-1-[4-[[2-[2-(dimethylamino)pyrimidin-5-yl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxybut-3-en-1-one.

Molecular Properties

• Compound Name: (2S)-1-[4-[[2-[2-(dimethylamino)pyrimidin-5-yl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxybut-3-en-1-one
• PubChem CID: 143690070
• Molecular Formula: C26H34N8O3S
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.25
• IUPAC Name: (2S)-1-[4-[[2-[2-(dimethylamino)pyrimidin-5-yl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxybut-3-en-1-one
• SMILES: C=C[C@H](O)C(=O)N1CCN(Cc2sc3c(N4CCOCC4)nc(-c4cnc(N(C)C)nc4)nc3c2C)CC1
• InChI: InChI=1S/C26H34N8O3S/c1-5-19(35)25(36)34-8-6-32(7-9-34)16-20-17(2)21-22(38-20)24(33-10-12-37-13-11-33)30-23(29-21)18-14-27-26(28-15-18)31(3)4/h5,14-15,19,35H,1,6-13,16H2,2-4H3/t19-/m0/s1
• InChIKey: WYJUGNIADJKJIB-IBGZPJMESA-N
• XLogP: 1.55
• TPSA: 111.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[2-[2-(dimethylamino)pyrimidin-5-yl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxybut-3-en-1-one?

The IUPAC name of (2S)-1-[4-[[2-[2-(dimethylamino)pyrimidin-5-yl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxybut-3-en-1-one (CID 143690070) is (2S)-1-[4-[[2-[2-(dimethylamino)pyrimidin-5-yl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxybut-3-en-1-one.

What is the SMILES notation for (2S)-1-[4-[[2-[2-(dimethylamino)pyrimidin-5-yl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxybut-3-en-1-one?

The canonical SMILES for (2S)-1-[4-[[2-[2-(dimethylamino)pyrimidin-5-yl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxybut-3-en-1-one is C=C[C@H](O)C(=O)N1CCN(Cc2sc3c(N4CCOCC4)nc(-c4cnc(N(C)C)nc4)nc3c2C)CC1.

What is the InChIKey of (2S)-1-[4-[[2-[2-(dimethylamino)pyrimidin-5-yl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxybut-3-en-1-one?

The InChIKey is WYJUGNIADJKJIB-IBGZPJMESA-N. The full InChI is InChI=1S/C26H34N8O3S/c1-5-19(35)25(36)34-8-6-32(7-9-34)16-20-17(2)21-22(38-20)24(33-10-12-37-13-11-33)30-23(29-21)18-14-27-26(28-15-18)31(3)4/h5,14-15,19,35H,1,6-13,16H2,2-4H3/t19-/m0/s1.

What are the key properties of (2S)-1-[4-[[2-[2-(dimethylamino)pyrimidin-5-yl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxybut-3-en-1-one?

(2S)-1-[4-[[2-[2-(dimethylamino)pyrimidin-5-yl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxybut-3-en-1-one has a molecular weight of 538.68 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[[2-[2-(dimethylamino)pyrimidin-5-yl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxybut-3-en-1-one is sourced from PubChem (CID 143690070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).