tert-butyl 3-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxylate

C27H31Cl2FN4O5 — CID 158527716

About tert-butyl 3-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxylate

tert-butyl 3-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxylate (PubChem CID 158527716) has the molecular formula C27H31Cl2FN4O5 and a molecular weight of 581.47 g/mol. Its IUPAC name is tert-butyl 3-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxylate
• PubChem CID: 158527716
• Molecular Formula: C27H31Cl2FN4O5
• Molecular Weight: 581.47 g/mol
• Exact Mass: 580.17
• IUPAC Name: tert-butyl 3-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxylate
• SMILES: C=CC(=O)CC1CN(C(=O)OC(C)(C)C)CC1Nc1ncc(/C=C(\F)c2c(Cl)c(OC)cc(OC)c2Cl)cn1
• InChI: InChI=1S/C27H31Cl2FN4O5/c1-7-17(35)9-16-13-34(26(36)39-27(2,3)4)14-19(16)33-25-31-11-15(12-32-25)8-18(30)22-23(28)20(37-5)10-21(38-6)24(22)29/h7-8,10-12,16,19H,1,9,13-14H2,2-6H3,(H,31,32,33)/b18-8-
• InChIKey: RPBLOKSUIWIFFK-LSCVHKIXSA-N
• XLogP: 6.06
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.47
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxylate (CID 158527716) is tert-butyl 3-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxylate is C=CC(=O)CC1CN(C(=O)OC(C)(C)C)CC1Nc1ncc(/C=C(\F)c2c(Cl)c(OC)cc(OC)c2Cl)cn1.

What is the InChIKey of tert-butyl 3-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxylate?

The InChIKey is RPBLOKSUIWIFFK-LSCVHKIXSA-N. The full InChI is InChI=1S/C27H31Cl2FN4O5/c1-7-17(35)9-16-13-34(26(36)39-27(2,3)4)14-19(16)33-25-31-11-15(12-32-25)8-18(30)22-23(28)20(37-5)10-21(38-6)24(22)29/h7-8,10-12,16,19H,1,9,13-14H2,2-6H3,(H,31,32,33)/b18-8-.

What are the key properties of tert-butyl 3-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxylate?

tert-butyl 3-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxylate has a molecular weight of 581.47 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 158527716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).