N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]prop-2-enamide

C31H30F2N6O6 — CID 151037968

About N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]prop-2-enamide

N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 151037968) has the molecular formula C31H30F2N6O6 and a molecular weight of 620.61 g/mol. Its IUPAC name is N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 151037968
• Molecular Formula: C31H30F2N6O6
• Molecular Weight: 620.61 g/mol
• Exact Mass: 620.22
• IUPAC Name: N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(C)CC2=O)ccc1Nc1cc2c(NC)c(C(=O)c3c(F)c(OC)cc(OC)c3F)oc2cn1
• InChI: InChI=1S/C31H30F2N6O6/c1-6-24(40)37-19-11-16(39-10-9-38(3)15-25(39)41)7-8-18(19)36-23-12-17-22(14-35-23)45-31(29(17)34-2)30(42)26-27(32)20(43-4)13-21(44-5)28(26)33/h6-8,11-14,34H,1,9-10,15H2,2-5H3,(H,35,36)(H,37,40)
• InChIKey: MBLYCEZLRYGUJX-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 138.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.61
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
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-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]prop-2-enamide (CID 151037968) is N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(C)CC2=O)ccc1Nc1cc2c(NC)c(C(=O)c3c(F)c(OC)cc(OC)c3F)oc2cn1.

What is the InChIKey of N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is MBLYCEZLRYGUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N6O6/c1-6-24(40)37-19-11-16(39-10-9-38(3)15-25(39)41)7-8-18(19)36-23-12-17-22(14-35-23)45-31(29(17)34-2)30(42)26-27(32)20(43-4)13-21(44-5)28(26)33/h6-8,11-14,34H,1,9-10,15H2,2-5H3,(H,35,36)(H,37,40).

What are the key properties of N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]prop-2-enamide?

N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 620.61 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 151037968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).