3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]amino]methyl]propanamide

C26H38N8O4S2 — CID 167712265

About 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]amino]methyl]propanamide

3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]amino]methyl]propanamide (PubChem CID 167712265) has the molecular formula C26H38N8O4S2 and a molecular weight of 590.78 g/mol. Its IUPAC name is 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]amino]methyl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]amino]methyl]propanamide
• PubChem CID: 167712265
• Molecular Formula: C26H38N8O4S2
• Molecular Weight: 590.78 g/mol
• Exact Mass: 590.25
• IUPAC Name: 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]amino]methyl]propanamide
• SMILES: NC(=O)C(C(N)N)C(NCN[C@H]1CCCC[C@H]1N)Nc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)s1
• InChI: InChI=1S/C26H38N8O4S2/c27-15-3-1-2-4-16(15)31-13-32-26(21(24(28)29)25(30)36)33-19-6-5-18(40-19)14-12-39-23-17(35)11-20(38-22(14)23)34-7-9-37-10-8-34/h5-6,11-12,15-16,21,24,26,31-33H,1-4,7-10,13,27-29H2,(H2,30,36)/t15-,16+,21?,26?/m1/s1
• InChIKey: KDGFIGCNIUBBCC-DZHSZIIMSA-N
• XLogP: 0.91
• TPSA: 199.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	590.78
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]amino]methyl]propanamide?

The IUPAC name of 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]amino]methyl]propanamide (CID 167712265) is 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]amino]methyl]propanamide.

What is the SMILES notation for 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]amino]methyl]propanamide?

The canonical SMILES for 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]amino]methyl]propanamide is NC(=O)C(C(N)N)C(NCN[C@H]1CCCC[C@H]1N)Nc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)s1.

What is the InChIKey of 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]amino]methyl]propanamide?

The InChIKey is KDGFIGCNIUBBCC-DZHSZIIMSA-N. The full InChI is InChI=1S/C26H38N8O4S2/c27-15-3-1-2-4-16(15)31-13-32-26(21(24(28)29)25(30)36)33-19-6-5-18(40-19)14-12-39-23-17(35)11-20(38-22(14)23)34-7-9-37-10-8-34/h5-6,11-12,15-16,21,24,26,31-33H,1-4,7-10,13,27-29H2,(H2,30,36)/t15-,16+,21?,26?/m1/s1.

What are the key properties of 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]amino]methyl]propanamide?

3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]amino]methyl]propanamide has a molecular weight of 590.78 g/mol, XLogP of 0.91, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]amino]methyl]propanamide is sourced from PubChem (CID 167712265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).