N-[2-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-[1,3]oxazolo[5,4-c]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C30H32F2N6O4 — CID 155058311

About N-[2-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-[1,3]oxazolo[5,4-c]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

N-[2-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-[1,3]oxazolo[5,4-c]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 155058311) has the molecular formula C30H32F2N6O4 and a molecular weight of 578.62 g/mol. Its IUPAC name is N-[2-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-[1,3]oxazolo[5,4-c]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-[1,3]oxazolo[5,4-c]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 155058311
• Molecular Formula: C30H32F2N6O4
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.25
• IUPAC Name: N-[2-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-[1,3]oxazolo[5,4-c]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc2nc(Cc3c(F)c(OC)cc(OC)c3F)oc2cn1
• InChI: InChI=1S/C30H32F2N6O4/c1-5-27(39)35-21-13-18(38-11-9-37(6-2)10-12-38)7-8-20(21)34-26-15-22-25(17-33-26)42-28(36-22)14-19-29(31)23(40-3)16-24(41-4)30(19)32/h5,7-8,13,15-17H,1,6,9-12,14H2,2-4H3,(H,33,34)(H,35,39)
• InChIKey: VUQBQAJPEUCZKU-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 104.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-dimethoxyphenyl)methyl]-[1,3]oxazolo[5,4-c]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-[1,3]oxazolo[5,4-c]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 155058311) is N-[2-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-[1,3]oxazolo[5,4-c]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-[1,3]oxazolo[5,4-c]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc2nc(Cc3c(F)c(OC)cc(OC)c3F)oc2cn1.

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

The InChIKey is VUQBQAJPEUCZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O4/c1-5-27(39)35-21-13-18(38-11-9-37(6-2)10-12-38)7-8-20(21)34-26-15-22-25(17-33-26)42-28(36-22)14-19-29(31)23(40-3)16-24(41-4)30(19)32/h5,7-8,13,15-17H,1,6,9-12,14H2,2-4H3,(H,33,34)(H,35,39).

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

N-[2-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-[1,3]oxazolo[5,4-c]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 578.62 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-[1,3]oxazolo[5,4-c]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 155058311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).