N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide

C25H25F5N6O4 — CID 139385350

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

N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 139385350) has the molecular formula C25H25F5N6O4 and a molecular weight of 568.50 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
• PubChem CID: 139385350
• Molecular Formula: C25H25F5N6O4
• Molecular Weight: 568.50 g/mol
• Exact Mass: 568.19
• IUPAC Name: N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(NCC(F)(F)F)c2n1
• InChI: InChI=1S/C25H25F5N6O4/c1-4-18(37)33-13-5-6-40-10-15(13)35-24-31-9-12-7-14(34-23(22(12)36-24)32-11-25(28,29)30)19-20(26)16(38-2)8-17(39-3)21(19)27/h4,7-9,13,15H,1,5-6,10-11H2,2-3H3,(H,32,34)(H,33,37)(H,31,35,36)/t13-,15+/m0/s1
• InChIKey: UIDOTXJNIVRDIP-DZGCQCFKSA-N
• XLogP: 3.83
• TPSA: 119.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.50
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
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-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

The IUPAC name of N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (CID 139385350) is N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide.

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

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

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

The InChIKey is UIDOTXJNIVRDIP-DZGCQCFKSA-N. The full InChI is InChI=1S/C25H25F5N6O4/c1-4-18(37)33-13-5-6-40-10-15(13)35-24-31-9-12-7-14(34-23(22(12)36-24)32-11-25(28,29)30)19-20(26)16(38-2)8-17(39-3)21(19)27/h4,7-9,13,15H,1,5-6,10-11H2,2-3H3,(H,32,34)(H,33,37)(H,31,35,36)/t13-,15+/m0/s1.

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

N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 568.50 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 139385350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).