N-[3-(dimethylamino)propyl]-4-[[4-fluoro-2-(oxolan-3-yloxy)cyclohexa-2,4-dien-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C23H30FN5O3S — CID 123974188

About N-[3-(dimethylamino)propyl]-4-[[4-fluoro-2-(oxolan-3-yloxy)cyclohexa-2,4-dien-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

N-[3-(dimethylamino)propyl]-4-[[4-fluoro-2-(oxolan-3-yloxy)cyclohexa-2,4-dien-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 123974188) has the molecular formula C23H30FN5O3S and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[[4-fluoro-2-(oxolan-3-yloxy)cyclohexa-2,4-dien-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-4-[[4-fluoro-2-(oxolan-3-yloxy)cyclohexa-2,4-dien-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 123974188
• Molecular Formula: C23H30FN5O3S
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.21
• IUPAC Name: N-[3-(dimethylamino)propyl]-4-[[4-fluoro-2-(oxolan-3-yloxy)cyclohexa-2,4-dien-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)NCCCN(C)C)sc2ncnc(NC3CC=C(F)C=C3OC3CCOC3)c12
• InChI: InChI=1S/C23H30FN5O3S/c1-14-19-21(28-17-6-5-15(24)11-18(17)32-16-7-10-31-12-16)26-13-27-23(19)33-20(14)22(30)25-8-4-9-29(2)3/h5,11,13,16-17H,4,6-10,12H2,1-3H3,(H,25,30)(H,26,27,28)
• InChIKey: AMWMTKIZNSATFX-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	3.41
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-[3-(dimethylamino)propyl]-4-[[4-fluoro-2-(oxolan-3-yloxy)cyclohexa-2,4-dien-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-4-[[4-fluoro-2-(oxolan-3-yloxy)cyclohexa-2,4-dien-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 123974188) is N-[3-(dimethylamino)propyl]-4-[[4-fluoro-2-(oxolan-3-yloxy)cyclohexa-2,4-dien-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[[4-fluoro-2-(oxolan-3-yloxy)cyclohexa-2,4-dien-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[[4-fluoro-2-(oxolan-3-yloxy)cyclohexa-2,4-dien-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCCN(C)C)sc2ncnc(NC3CC=C(F)C=C3OC3CCOC3)c12.

What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[[4-fluoro-2-(oxolan-3-yloxy)cyclohexa-2,4-dien-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is AMWMTKIZNSATFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O3S/c1-14-19-21(28-17-6-5-15(24)11-18(17)32-16-7-10-31-12-16)26-13-27-23(19)33-20(14)22(30)25-8-4-9-29(2)3/h5,11,13,16-17H,4,6-10,12H2,1-3H3,(H,25,30)(H,26,27,28).

What are the key properties of N-[3-(dimethylamino)propyl]-4-[[4-fluoro-2-(oxolan-3-yloxy)cyclohexa-2,4-dien-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

N-[3-(dimethylamino)propyl]-4-[[4-fluoro-2-(oxolan-3-yloxy)cyclohexa-2,4-dien-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-4-[[4-fluoro-2-(oxolan-3-yloxy)cyclohexa-2,4-dien-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 123974188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).