N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide

C22H18F2N6O4S — CID 155058515

About N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide

N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide (PubChem CID 155058515) has the molecular formula C22H18F2N6O4S and a molecular weight of 500.49 g/mol. Its IUPAC name is N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 155058515
• Molecular Formula: C22H18F2N6O4S
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.11
• IUPAC Name: N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cn(C)nc1Nc1ncc2cc(C(=O)c3c(F)c(OC)cc(OC)c3F)sc2n1
• InChI: InChI=1S/C22H18F2N6O4S/c1-5-15(31)26-11-9-30(2)29-20(11)27-22-25-8-10-6-14(35-21(10)28-22)19(32)16-17(23)12(33-3)7-13(34-4)18(16)24/h5-9H,1H2,2-4H3,(H,26,31)(H,25,27,28,29)
• InChIKey: IMLRVYGVOTWAAT-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide (CID 155058515) is N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide?

The canonical SMILES for N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide is C=CC(=O)Nc1cn(C)nc1Nc1ncc2cc(C(=O)c3c(F)c(OC)cc(OC)c3F)sc2n1.

What is the InChIKey of N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide?

The InChIKey is IMLRVYGVOTWAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O4S/c1-5-15(31)26-11-9-30(2)29-20(11)27-22-25-8-10-6-14(35-21(10)28-22)19(32)16-17(23)12(33-3)7-13(34-4)18(16)24/h5-9H,1H2,2-4H3,(H,26,31)(H,25,27,28,29).

What are the key properties of N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide?

N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide has a molecular weight of 500.49 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 155058515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).