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

C32H38N8O3S — CID 58441414

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

N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide (PubChem CID 58441414) has the molecular formula C32H38N8O3S and a molecular weight of 614.78 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]piperazine-1-carbonyl]cyclohexyl]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]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide
• PubChem CID: 58441414
• Molecular Formula: C32H38N8O3S
• Molecular Weight: 614.78 g/mol
• Exact Mass: 614.28
• IUPAC Name: N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCC(C(=O)N2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)CC1
• InChI: InChI=1S/C32H38N8O3S/c1-2-28(41)34-22-8-6-21(7-9-22)32(42)40-12-10-38(11-13-40)20-23-18-27-29(44-23)31(39-14-16-43-17-15-39)36-30(35-27)24-4-3-5-26-25(24)19-33-37-26/h2-5,18-19,21-22H,1,6-17,20H2,(H,33,37)(H,34,41)
• InChIKey: QOWVGTYAAIYHAI-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 119.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.78
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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]piperazine-1-carbonyl]cyclohexyl]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]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide (CID 58441414) is N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]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]piperazine-1-carbonyl]cyclohexyl]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]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCC(C(=O)N2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)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]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide?

The InChIKey is QOWVGTYAAIYHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O3S/c1-2-28(41)34-22-8-6-21(7-9-22)32(42)40-12-10-38(11-13-40)20-23-18-27-29(44-23)31(39-14-16-43-17-15-39)36-30(35-27)24-4-3-5-26-25(24)19-33-37-26/h2-5,18-19,21-22H,1,6-17,20H2,(H,33,37)(H,34,41).

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]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide?

N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide has a molecular weight of 614.78 g/mol, XLogP of 3.58, 7 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]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 58441414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).