3-methyl-N-[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]butanamide

C26H27N5O4S — CID 158638225

About 3-methyl-N-[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]butanamide

3-methyl-N-[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]butanamide (PubChem CID 158638225) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is 3-methyl-N-[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]butanamide
• PubChem CID: 158638225
• Molecular Formula: C26H27N5O4S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.18
• IUPAC Name: 3-methyl-N-[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]butanamide
• SMILES: CC(C)CC(=O)Nc1ccnc(Nc2ccc(-c3csc4c(=O)cc(N5CCOCC5)oc34)cc2)n1
• InChI: InChI=1S/C26H27N5O4S/c1-16(2)13-22(33)29-21-7-8-27-26(30-21)28-18-5-3-17(4-6-18)19-15-36-25-20(32)14-23(35-24(19)25)31-9-11-34-12-10-31/h3-8,14-16H,9-13H2,1-2H3,(H2,27,28,29,30,33)
• InChIKey: IAARBSARMBOTTI-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 109.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]butanamide?

The IUPAC name of 3-methyl-N-[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]butanamide (CID 158638225) is 3-methyl-N-[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]butanamide.

What is the SMILES notation for 3-methyl-N-[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]butanamide?

The canonical SMILES for 3-methyl-N-[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]butanamide is CC(C)CC(=O)Nc1ccnc(Nc2ccc(-c3csc4c(=O)cc(N5CCOCC5)oc34)cc2)n1.

What is the InChIKey of 3-methyl-N-[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]butanamide?

The InChIKey is IAARBSARMBOTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-16(2)13-22(33)29-21-7-8-27-26(30-21)28-18-5-3-17(4-6-18)19-15-36-25-20(32)14-23(35-24(19)25)31-9-11-34-12-10-31/h3-8,14-16H,9-13H2,1-2H3,(H2,27,28,29,30,33).

What are the key properties of 3-methyl-N-[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]butanamide?

3-methyl-N-[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]butanamide has a molecular weight of 505.60 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]butanamide is sourced from PubChem (CID 158638225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).