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

C28H32F2N6O5 — CID 135180351

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

N-[(3R,4S)-4-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(4-methoxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135180351) has the molecular formula C28H32F2N6O5 and a molecular weight of 570.60 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(4-methoxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(4-methoxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 135180351
• Molecular Formula: C28H32F2N6O5
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.24
• IUPAC Name: N-[(3R,4S)-4-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(4-methoxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CCC(OC)CC3)nc(-c3c(F)c(OC)cc(OC)c3F)nc2cn1
• InChI: InChI=1S/C28H32F2N6O5/c1-5-23(37)33-19-14-41-13-18(19)32-22-10-16-17(12-31-22)34-27(35-28(16)36-8-6-15(38-2)7-9-36)24-25(29)20(39-3)11-21(40-4)26(24)30/h5,10-12,15,18-19H,1,6-9,13-14H2,2-4H3,(H,31,32)(H,33,37)/t18-,19+/m1/s1
• InChIKey: YKRZFIIFGLWZCF-MOPGFXCFSA-N
• XLogP: 3.08
• TPSA: 119.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	3.08
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-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(4-methoxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R,4S)-4-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(4-methoxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135180351) is N-[(3R,4S)-4-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(4-methoxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide.

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

The canonical SMILES for N-[(3R,4S)-4-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(4-methoxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CCC(OC)CC3)nc(-c3c(F)c(OC)cc(OC)c3F)nc2cn1.

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

The InChIKey is YKRZFIIFGLWZCF-MOPGFXCFSA-N. The full InChI is InChI=1S/C28H32F2N6O5/c1-5-23(37)33-19-14-41-13-18(19)32-22-10-16-17(12-31-22)34-27(35-28(16)36-8-6-15(38-2)7-9-36)24-25(29)20(39-3)11-21(40-4)26(24)30/h5,10-12,15,18-19H,1,6-9,13-14H2,2-4H3,(H,31,32)(H,33,37)/t18-,19+/m1/s1.

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

N-[(3R,4S)-4-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(4-methoxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 570.60 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(4-methoxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135180351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).