5-chloro-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-fluoro-4-iodoanilino)pyrrolo[1,2-c]pyrimidine-6-carboxamide

C20H19ClFIN4O4 — CID 86761944

About 5-chloro-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-fluoro-4-iodoanilino)pyrrolo[1,2-c]pyrimidine-6-carboxamide

5-chloro-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-fluoro-4-iodoanilino)pyrrolo[1,2-c]pyrimidine-6-carboxamide (PubChem CID 86761944) has the molecular formula C20H19ClFIN4O4 and a molecular weight of 560.75 g/mol. Its IUPAC name is 5-chloro-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-fluoro-4-iodoanilino)pyrrolo[1,2-c]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-fluoro-4-iodoanilino)pyrrolo[1,2-c]pyrimidine-6-carboxamide
• PubChem CID: 86761944
• Molecular Formula: C20H19ClFIN4O4
• Molecular Weight: 560.75 g/mol
• Exact Mass: 560.01
• IUPAC Name: 5-chloro-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-fluoro-4-iodoanilino)pyrrolo[1,2-c]pyrimidine-6-carboxamide
• SMILES: CC1(C)OC[C@H](CONC(=O)c2c(Cl)c3ccncn3c2Nc2ccc(I)cc2F)O1
• InChI: InChI=1S/C20H19ClFIN4O4/c1-20(2)29-8-12(31-20)9-30-26-19(28)16-17(21)15-5-6-24-10-27(15)18(16)25-14-4-3-11(23)7-13(14)22/h3-7,10,12,25H,8-9H2,1-2H3,(H,26,28)/t12-/m1/s1
• InChIKey: FXXMZXHYNNVIKV-GFCCVEGCSA-N
• XLogP: 4.29
• TPSA: 86.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.75
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-fluoro-4-iodoanilino)pyrrolo[1,2-c]pyrimidine-6-carboxamide?

The IUPAC name of 5-chloro-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-fluoro-4-iodoanilino)pyrrolo[1,2-c]pyrimidine-6-carboxamide (CID 86761944) is 5-chloro-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-fluoro-4-iodoanilino)pyrrolo[1,2-c]pyrimidine-6-carboxamide.

What is the SMILES notation for 5-chloro-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-fluoro-4-iodoanilino)pyrrolo[1,2-c]pyrimidine-6-carboxamide?

The canonical SMILES for 5-chloro-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-fluoro-4-iodoanilino)pyrrolo[1,2-c]pyrimidine-6-carboxamide is CC1(C)OC[C@H](CONC(=O)c2c(Cl)c3ccncn3c2Nc2ccc(I)cc2F)O1.

What is the InChIKey of 5-chloro-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-fluoro-4-iodoanilino)pyrrolo[1,2-c]pyrimidine-6-carboxamide?

The InChIKey is FXXMZXHYNNVIKV-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19ClFIN4O4/c1-20(2)29-8-12(31-20)9-30-26-19(28)16-17(21)15-5-6-24-10-27(15)18(16)25-14-4-3-11(23)7-13(14)22/h3-7,10,12,25H,8-9H2,1-2H3,(H,26,28)/t12-/m1/s1.

What are the key properties of 5-chloro-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-fluoro-4-iodoanilino)pyrrolo[1,2-c]pyrimidine-6-carboxamide?

5-chloro-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-fluoro-4-iodoanilino)pyrrolo[1,2-c]pyrimidine-6-carboxamide has a molecular weight of 560.75 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-fluoro-4-iodoanilino)pyrrolo[1,2-c]pyrimidine-6-carboxamide is sourced from PubChem (CID 86761944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).