N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]prop-2-enamide

C29H34N8O3S — CID 58441455

About N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]prop-2-enamide

N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]prop-2-enamide (PubChem CID 58441455) has the molecular formula C29H34N8O3S and a molecular weight of 574.71 g/mol. Its IUPAC name is N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]prop-2-enamide
• PubChem CID: 58441455
• Molecular Formula: C29H34N8O3S
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.25
• IUPAC Name: N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]prop-2-enamide
• SMILES: C=CC(=O)NCCCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C29H34N8O3S/c1-2-25(38)30-8-4-7-26(39)36-11-9-35(10-12-36)19-20-17-24-27(41-20)29(37-13-15-40-16-14-37)33-28(32-24)21-5-3-6-23-22(21)18-31-34-23/h2-3,5-6,17-18H,1,4,7-16,19H2,(H,30,38)(H,31,34)
• InChIKey: SBGUWUJDEPUQPI-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 119.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]prop-2-enamide?

The IUPAC name of N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]prop-2-enamide (CID 58441455) is N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]prop-2-enamide.

What is the SMILES notation for N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]prop-2-enamide?

The canonical SMILES for N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]prop-2-enamide is C=CC(=O)NCCCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]prop-2-enamide?

The InChIKey is SBGUWUJDEPUQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3S/c1-2-25(38)30-8-4-7-26(39)36-11-9-35(10-12-36)19-20-17-24-27(41-20)29(37-13-15-40-16-14-37)33-28(32-24)21-5-3-6-23-22(21)18-31-34-23/h2-3,5-6,17-18H,1,4,7-16,19H2,(H,30,38)(H,31,34).

What are the key properties of N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]prop-2-enamide?

N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]prop-2-enamide has a molecular weight of 574.71 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]prop-2-enamide is sourced from PubChem (CID 58441455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).