1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one

C26H25Cl2F2N5O4 — CID 157174132

About 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one

1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 157174132) has the molecular formula C26H25Cl2F2N5O4 and a molecular weight of 580.42 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one
• PubChem CID: 157174132
• Molecular Formula: C26H25Cl2F2N5O4
• Molecular Weight: 580.42 g/mol
• Exact Mass: 579.13
• IUPAC Name: 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(N3CC(F)(F)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1
• InChI: InChI=1S/C26H25Cl2F2N5O4/c1-4-14(36)5-13-9-39-10-17(13)32-20-6-15-16(8-31-20)33-24(34-25(15)35-11-26(29,30)12-35)21-22(27)18(37-2)7-19(38-3)23(21)28/h4,6-8,13,17H,1,5,9-12H2,2-3H3,(H,31,32)/t13-,17+/m0/s1
• InChIKey: SLDSJVWMIUATSE-SUMWQHHRSA-N
• XLogP: 5.04
• TPSA: 98.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.42
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
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 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one?

The IUPAC name of 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one (CID 157174132) is 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one.

What is the SMILES notation for 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one?

The canonical SMILES for 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one is C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(N3CC(F)(F)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.

What is the InChIKey of 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one?

The InChIKey is SLDSJVWMIUATSE-SUMWQHHRSA-N. The full InChI is InChI=1S/C26H25Cl2F2N5O4/c1-4-14(36)5-13-9-39-10-17(13)32-20-6-15-16(8-31-20)33-24(34-25(15)35-11-26(29,30)12-35)21-22(27)18(37-2)7-19(38-3)23(21)28/h4,6-8,13,17H,1,5,9-12H2,2-3H3,(H,31,32)/t13-,17+/m0/s1.

What are the key properties of 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one?

1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one has a molecular weight of 580.42 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one is sourced from PubChem (CID 157174132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).