N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C94H95F6N15O13S — CID 158555280

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

N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 158555280) has the molecular formula C94H95F6N15O13S and a molecular weight of 1788.94 g/mol. Its IUPAC name is N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 158555280
• Molecular Formula: C94H95F6N15O13S
• Molecular Weight: 1788.94 g/mol
• Exact Mass: 1787.69
• IUPAC Name: N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Cc1ncc2c(n1)C=C(C(=O)c1c(F)c(OC)cc(OC)c1F)C2.C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Cc1ncc2oc(C(=O)c3c(F)c(OC)cc(OC)c3F)cc2n1.C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Cc1ncc2sc(C(=O)c3c(F)c(OC)cc(OC)c3F)cc2n1
• InChI: InChI=1S/C32H33F2N5O4.C31H31F2N5O5.C31H31F2N5O4S/c1-5-28(40)37-24-16-22(39-11-9-38(6-2)10-12-39)8-7-19(24)15-27-35-18-21-13-20(14-23(21)36-27)32(41)29-30(33)25(42-3)17-26(43-4)31(29)34;2*1-5-27(39)36-20-14-19(38-11-9-37(6-2)10-12-38)8-7-18(20)13-26-34-17-25-21(35-26)15-24(43-25)31(40)28-29(32)22(41-3)16-23(42-4)30(28)33/h5,7-8,14,16-18H,1,6,9-13,15H2,2-4H3,(H,37,40);2*5,7-8,14-17H,1,6,9-13H2,2-4H3,(H,36,39)
• InChIKey: HQFFLIMHWQYAMO-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 303.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1788.94
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 158555280) is N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Cc1ncc2c(n1)C=C(C(=O)c1c(F)c(OC)cc(OC)c1F)C2.C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Cc1ncc2oc(C(=O)c3c(F)c(OC)cc(OC)c3F)cc2n1.C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Cc1ncc2sc(C(=O)c3c(F)c(OC)cc(OC)c3F)cc2n1.

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

The InChIKey is HQFFLIMHWQYAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N5O4.C31H31F2N5O5.C31H31F2N5O4S/c1-5-28(40)37-24-16-22(39-11-9-38(6-2)10-12-39)8-7-19(24)15-27-35-18-21-13-20(14-23(21)36-27)32(41)29-30(33)25(42-3)17-26(43-4)31(29)34;2*1-5-27(39)36-20-14-19(38-11-9-37(6-2)10-12-38)8-7-18(20)13-26-34-17-25-21(35-26)15-24(43-25)31(40)28-29(32)22(41-3)16-23(42-4)30(28)33/h5,7-8,14,16-18H,1,6,9-13,15H2,2-4H3,(H,37,40);2*5,7-8,14-17H,1,6,9-13H2,2-4H3,(H,36,39).

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

N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 1788.94 g/mol, XLogP of 14.13, 30 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[3,2-d]pyrimidin-2-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 158555280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).