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

C30H30F2N6O5 — CID 155058445

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

N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-d]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 155058445) has the molecular formula C30H30F2N6O5 and a molecular weight of 592.60 g/mol. Its IUPAC name is N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-d]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-d]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 155058445
• Molecular Formula: C30H30F2N6O5
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.22
• IUPAC Name: N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-d]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ncc2cc(C(=O)c3c(F)c(OC)cc(OC)c3F)oc2n1
• InChI: InChI=1S/C30H30F2N6O5/c1-5-24(39)34-20-14-18(38-11-9-37(6-2)10-12-38)7-8-19(20)35-30-33-16-17-13-23(43-29(17)36-30)28(40)25-26(31)21(41-3)15-22(42-4)27(25)32/h5,7-8,13-16H,1,6,9-12H2,2-4H3,(H,34,39)(H,33,35,36)
• InChIKey: ZOOZZSOQEQWBSH-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 122.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	4.76
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-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-d]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-d]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 155058445) is N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-d]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-d]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ncc2cc(C(=O)c3c(F)c(OC)cc(OC)c3F)oc2n1.

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

The InChIKey is ZOOZZSOQEQWBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O5/c1-5-24(39)34-20-14-18(38-11-9-37(6-2)10-12-38)7-8-19(20)35-30-33-16-17-13-23(43-29(17)36-30)28(40)25-26(31)21(41-3)15-22(42-4)27(25)32/h5,7-8,13-16H,1,6,9-12H2,2-4H3,(H,34,39)(H,33,35,36).

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

N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-d]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 592.60 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-d]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 155058445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).