ethane;hexan-3-one;N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide

C38H64N8O5S2 — CID 144812496

About ethane;hexan-3-one;N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide

ethane;hexan-3-one;N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 144812496) has the molecular formula C38H64N8O5S2 and a molecular weight of 777.11 g/mol. Its IUPAC name is ethane;hexan-3-one;N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: ethane;hexan-3-one;N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
• PubChem CID: 144812496
• Molecular Formula: C38H64N8O5S2
• Molecular Weight: 777.11 g/mol
• Exact Mass: 776.44
• IUPAC Name: ethane;hexan-3-one;N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
• SMILES: CC.CC.CCCC(=O)CC.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C5CCN(C)CC5)CC4)csc23)cc1NS(C)(=O)=O
• InChI: InChI=1S/C28H40N8O4S2.C6H12O.2C2H6/c1-33-6-4-22(5-7-33)35-10-8-34(9-11-35)18-21-19-41-26-24(30-28(31-25(21)26)36-12-14-40-15-13-36)20-16-23(32-42(3,37)38)27(39-2)29-17-20;1-3-5-6(7)4-2;2*1-2/h16-17,19,22,32H,4-15,18H2,1-3H3;3-5H2,1-2H3;2*1-2H3
• InChIKey: IYZBRPSMKGBQFQ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 133.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.11
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethane;hexan-3-one;N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?

The IUPAC name of ethane;hexan-3-one;N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (CID 144812496) is ethane;hexan-3-one;N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.

What is the SMILES notation for ethane;hexan-3-one;N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?

The canonical SMILES for ethane;hexan-3-one;N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is CC.CC.CCCC(=O)CC.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C5CCN(C)CC5)CC4)csc23)cc1NS(C)(=O)=O.

What is the InChIKey of ethane;hexan-3-one;N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?

The InChIKey is IYZBRPSMKGBQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O4S2.C6H12O.2C2H6/c1-33-6-4-22(5-7-33)35-10-8-34(9-11-35)18-21-19-41-26-24(30-28(31-25(21)26)36-12-14-40-15-13-36)20-16-23(32-42(3,37)38)27(39-2)29-17-20;1-3-5-6(7)4-2;2*1-2/h16-17,19,22,32H,4-15,18H2,1-3H3;3-5H2,1-2H3;2*1-2H3.

What are the key properties of ethane;hexan-3-one;N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?

ethane;hexan-3-one;N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 777.11 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;hexan-3-one;N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 144812496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).