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

C24H21F2N5O4 — CID 159467987

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

N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide (PubChem CID 159467987) has the molecular formula C24H21F2N5O4 and a molecular weight of 481.46 g/mol. Its IUPAC name is N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 159467987
• Molecular Formula: C24H21F2N5O4
• Molecular Weight: 481.46 g/mol
• Exact Mass: 481.16
• IUPAC Name: N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cn(C)nc1Cc1ncc2c(n1)C=C(C(=O)c1c(F)c(OC)cc(OC)c1F)C2
• InChI: InChI=1S/C24H21F2N5O4/c1-5-20(32)29-16-11-31(2)30-15(16)8-19-27-10-13-6-12(7-14(13)28-19)24(33)21-22(25)17(34-3)9-18(35-4)23(21)26/h5,7,9-11H,1,6,8H2,2-4H3,(H,29,32)
• InChIKey: KSWZTWBJWPEPNF-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 108.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.46
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
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-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide (CID 159467987) is N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide.

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

The canonical SMILES for N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide is C=CC(=O)Nc1cn(C)nc1Cc1ncc2c(n1)C=C(C(=O)c1c(F)c(OC)cc(OC)c1F)C2.

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

The InChIKey is KSWZTWBJWPEPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O4/c1-5-20(32)29-16-11-31(2)30-15(16)8-19-27-10-13-6-12(7-14(13)28-19)24(33)21-22(25)17(34-3)9-18(35-4)23(21)26/h5,7,9-11H,1,6,8H2,2-4H3,(H,29,32).

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

N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide has a molecular weight of 481.46 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 159467987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).