N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-(dimethylamino)-4-methoxyphenyl]prop-2-enamide

C23H26N6O2S — CID 162691979

About N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-(dimethylamino)-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-(dimethylamino)-4-methoxyphenyl]prop-2-enamide (PubChem CID 162691979) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-(dimethylamino)-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-(dimethylamino)-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 162691979
• Molecular Formula: C23H26N6O2S
• Molecular Weight: 450.57 g/mol
• Exact Mass: 450.18
• IUPAC Name: N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-(dimethylamino)-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(N3CCc4sccc4C3)n2)c(OC)cc1N(C)C
• InChI: InChI=1S/C23H26N6O2S/c1-5-22(30)25-16-12-17(19(31-4)13-18(16)28(2)3)26-23-24-9-6-21(27-23)29-10-7-20-15(14-29)8-11-32-20/h5-6,8-9,11-13H,1,7,10,14H2,2-4H3,(H,25,30)(H,24,26,27)
• InChIKey: NKFUJDVKJPWXIU-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.57
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-(dimethylamino)-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-(dimethylamino)-4-methoxyphenyl]prop-2-enamide (CID 162691979) is N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-(dimethylamino)-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-(dimethylamino)-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-(dimethylamino)-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(N3CCc4sccc4C3)n2)c(OC)cc1N(C)C.

What is the InChIKey of N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-(dimethylamino)-4-methoxyphenyl]prop-2-enamide?

The InChIKey is NKFUJDVKJPWXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-5-22(30)25-16-12-17(19(31-4)13-18(16)28(2)3)26-23-24-9-6-21(27-23)29-10-7-20-15(14-29)8-11-32-20/h5-6,8-9,11-13H,1,7,10,14H2,2-4H3,(H,25,30)(H,24,26,27).

What are the key properties of N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-(dimethylamino)-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-(dimethylamino)-4-methoxyphenyl]prop-2-enamide has a molecular weight of 450.57 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-(dimethylamino)-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 162691979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).