N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-pyrrolidin-1-ylphenyl]prop-2-enamide

C25H28N6O2S — CID 162691933

About N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-pyrrolidin-1-ylphenyl]prop-2-enamide

N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-pyrrolidin-1-ylphenyl]prop-2-enamide (PubChem CID 162691933) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-pyrrolidin-1-ylphenyl]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]-4-methoxy-2-pyrrolidin-1-ylphenyl]prop-2-enamide
• PubChem CID: 162691933
• Molecular Formula: C25H28N6O2S
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.20
• IUPAC Name: N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-pyrrolidin-1-ylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(N3CCc4sccc4C3)n2)c(OC)cc1N1CCCC1
• InChI: InChI=1S/C25H28N6O2S/c1-3-24(32)27-18-14-19(21(33-2)15-20(18)30-10-4-5-11-30)28-25-26-9-6-23(29-25)31-12-7-22-17(16-31)8-13-34-22/h3,6,8-9,13-15H,1,4-5,7,10-12,16H2,2H3,(H,27,32)(H,26,28,29)
• InChIKey: TXQXDWLHHDBQGD-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	4.58
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]-4-methoxy-2-pyrrolidin-1-ylphenyl]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]-4-methoxy-2-pyrrolidin-1-ylphenyl]prop-2-enamide (CID 162691933) is N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-pyrrolidin-1-ylphenyl]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]-4-methoxy-2-pyrrolidin-1-ylphenyl]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]-4-methoxy-2-pyrrolidin-1-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(N3CCc4sccc4C3)n2)c(OC)cc1N1CCCC1.

What is the InChIKey of N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-pyrrolidin-1-ylphenyl]prop-2-enamide?

The InChIKey is TXQXDWLHHDBQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-3-24(32)27-18-14-19(21(33-2)15-20(18)30-10-4-5-11-30)28-25-26-9-6-23(29-25)31-12-7-22-17(16-31)8-13-34-22/h3,6,8-9,13-15H,1,4-5,7,10-12,16H2,2H3,(H,27,32)(H,26,28,29).

What are the key properties of N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-pyrrolidin-1-ylphenyl]prop-2-enamide?

N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-pyrrolidin-1-ylphenyl]prop-2-enamide has a molecular weight of 476.61 g/mol, XLogP of 4.58, 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]-4-methoxy-2-pyrrolidin-1-ylphenyl]prop-2-enamide is sourced from PubChem (CID 162691933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).