1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one

C27H26Cl2F3N5O4 — CID 157346884

About 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one

1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 157346884) has the molecular formula C27H26Cl2F3N5O4 and a molecular weight of 612.44 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
• PubChem CID: 157346884
• Molecular Formula: C27H26Cl2F3N5O4
• Molecular Weight: 612.44 g/mol
• Exact Mass: 611.13
• IUPAC Name: 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CC(C(F)(F)F)C3)c2n1
• InChI: InChI=1S/C27H26Cl2F3N5O4/c1-4-16(38)5-14-11-41-12-18(14)35-26-33-8-13-6-17(21-22(28)19(39-2)7-20(40-3)23(21)29)34-25(24(13)36-26)37-9-15(10-37)27(30,31)32/h4,6-8,14-15,18H,1,5,9-12H2,2-3H3,(H,33,35,36)/t14-,18+/m0/s1
• InChIKey: BHBPYOCDZTUZSQ-KBXCAEBGSA-N
• XLogP: 5.59
• TPSA: 98.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.44
LogP ≤ 5	5.59
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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The IUPAC name of 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one (CID 157346884) is 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one.

What is the SMILES notation for 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The canonical SMILES for 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one is C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CC(C(F)(F)F)C3)c2n1.

What is the InChIKey of 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The InChIKey is BHBPYOCDZTUZSQ-KBXCAEBGSA-N. The full InChI is InChI=1S/C27H26Cl2F3N5O4/c1-4-16(38)5-14-11-41-12-18(14)35-26-33-8-13-6-17(21-22(28)19(39-2)7-20(40-3)23(21)29)34-25(24(13)36-26)37-9-15(10-37)27(30,31)32/h4,6-8,14-15,18H,1,5,9-12H2,2-3H3,(H,33,35,36)/t14-,18+/m0/s1.

What are the key properties of 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one has a molecular weight of 612.44 g/mol, XLogP of 5.59, 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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one is sourced from PubChem (CID 157346884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).