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

C26H25F2N7O4 — CID 135179811

About N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-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-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135179811) has the molecular formula C26H25F2N7O4 and a molecular weight of 537.53 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-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-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 135179811
• Molecular Formula: C26H25F2N7O4
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.19
• IUPAC Name: N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-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(-c3cnn(C)c3)c2n1
• InChI: InChI=1S/C26H25F2N7O4/c1-5-20(36)31-16-11-39-12-17(16)33-26-29-8-13-6-15(21-22(27)18(37-3)7-19(38-4)23(21)28)32-25(24(13)34-26)14-9-30-35(2)10-14/h5-10,16-17H,1,11-12H2,2-4H3,(H,31,36)(H,29,33,34)/t16-,17+/m0/s1
• InChIKey: LFEDLQPQSYEACU-DLBZAZTESA-N
• XLogP: 2.87
• TPSA: 125.31 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	537.53
LogP ≤ 5	2.87
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-methylpyrazol-4-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-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135179811) is N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-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-methylpyrazol-4-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-methylpyrazol-4-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(-c3cnn(C)c3)c2n1.

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

The InChIKey is LFEDLQPQSYEACU-DLBZAZTESA-N. The full InChI is InChI=1S/C26H25F2N7O4/c1-5-20(36)31-16-11-39-12-17(16)33-26-29-8-13-6-15(21-22(27)18(37-3)7-19(38-4)23(21)28)32-25(24(13)34-26)14-9-30-35(2)10-14/h5-10,16-17H,1,11-12H2,2-4H3,(H,31,36)(H,29,33,34)/t16-,17+/m0/s1.

What are the key properties of N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-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-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 537.53 g/mol, XLogP of 2.87, 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-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135179811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).