N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1,3-oxazinan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C26H28F2N6O5 — CID 135180787

About N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1,3-oxazinan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1,3-oxazinan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135180787) has the molecular formula C26H28F2N6O5 and a molecular weight of 542.54 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1,3-oxazinan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1,3-oxazinan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 135180787
• Molecular Formula: C26H28F2N6O5
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.21
• IUPAC Name: N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1,3-oxazinan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(N3CCCOC3)c2n1
• InChI: InChI=1S/C26H28F2N6O5/c1-4-20(35)30-16-11-39-12-17(16)32-26-29-10-14-8-15(21-22(27)18(36-2)9-19(37-3)23(21)28)31-25(24(14)33-26)34-6-5-7-38-13-34/h4,8-10,16-17H,1,5-7,11-13H2,2-3H3,(H,30,35)(H,29,32,33)/t16-,17+/m0/s1
• InChIKey: LNUTUEZIDZEUIN-DLBZAZTESA-N
• XLogP: 2.65
• TPSA: 119.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	2.65
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-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1,3-oxazinan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1,3-oxazinan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135180787) is N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1,3-oxazinan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1,3-oxazinan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1,3-oxazinan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(N3CCCOC3)c2n1.

What is the InChIKey of N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1,3-oxazinan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is LNUTUEZIDZEUIN-DLBZAZTESA-N. The full InChI is InChI=1S/C26H28F2N6O5/c1-4-20(35)30-16-11-39-12-17(16)32-26-29-10-14-8-15(21-22(27)18(36-2)9-19(37-3)23(21)28)31-25(24(14)33-26)34-6-5-7-38-13-34/h4,8-10,16-17H,1,5-7,11-13H2,2-3H3,(H,30,35)(H,29,32,33)/t16-,17+/m0/s1.

What are the key properties of N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1,3-oxazinan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1,3-oxazinan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 542.54 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1,3-oxazinan-3-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135180787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).