N,N-dimethyl-3-[[2-(1-phenoxypropan-2-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propane-1-sulfonamide

C20H29N5O3S2 — CID 167975313

About N,N-dimethyl-3-[[2-(1-phenoxypropan-2-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propane-1-sulfonamide

N,N-dimethyl-3-[[2-(1-phenoxypropan-2-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propane-1-sulfonamide (PubChem CID 167975313) has the molecular formula C20H29N5O3S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is N,N-dimethyl-3-[[2-(1-phenoxypropan-2-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N,N-dimethyl-3-[[2-(1-phenoxypropan-2-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propane-1-sulfonamide
• PubChem CID: 167975313
• Molecular Formula: C20H29N5O3S2
• Molecular Weight: 451.62 g/mol
• Exact Mass: 451.17
• IUPAC Name: N,N-dimethyl-3-[[2-(1-phenoxypropan-2-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propane-1-sulfonamide
• SMILES: CC(COc1ccccc1)Nc1nc2c(c(NCCCS(=O)(=O)N(C)C)n1)SCC2
• InChI: InChI=1S/C20H29N5O3S2/c1-15(14-28-16-8-5-4-6-9-16)22-20-23-17-10-12-29-18(17)19(24-20)21-11-7-13-30(26,27)25(2)3/h4-6,8-9,15H,7,10-14H2,1-3H3,(H2,21,22,23,24)
• InChIKey: BEAPKCYEHXPGCE-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.62
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[2-(1-phenoxypropan-2-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propane-1-sulfonamide?

The IUPAC name of N,N-dimethyl-3-[[2-(1-phenoxypropan-2-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propane-1-sulfonamide (CID 167975313) is N,N-dimethyl-3-[[2-(1-phenoxypropan-2-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propane-1-sulfonamide.

What is the SMILES notation for N,N-dimethyl-3-[[2-(1-phenoxypropan-2-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propane-1-sulfonamide?

The canonical SMILES for N,N-dimethyl-3-[[2-(1-phenoxypropan-2-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propane-1-sulfonamide is CC(COc1ccccc1)Nc1nc2c(c(NCCCS(=O)(=O)N(C)C)n1)SCC2.

What is the InChIKey of N,N-dimethyl-3-[[2-(1-phenoxypropan-2-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propane-1-sulfonamide?

The InChIKey is BEAPKCYEHXPGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S2/c1-15(14-28-16-8-5-4-6-9-16)22-20-23-17-10-12-29-18(17)19(24-20)21-11-7-13-30(26,27)25(2)3/h4-6,8-9,15H,7,10-14H2,1-3H3,(H2,21,22,23,24).

What are the key properties of N,N-dimethyl-3-[[2-(1-phenoxypropan-2-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propane-1-sulfonamide?

N,N-dimethyl-3-[[2-(1-phenoxypropan-2-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propane-1-sulfonamide has a molecular weight of 451.62 g/mol, XLogP of 2.70, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-[[2-(1-phenoxypropan-2-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propane-1-sulfonamide is sourced from PubChem (CID 167975313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).