3-(4-fluorophenyl)-N-[4-[6-[[3-(methylamino)azetidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

C29H29FN8O5 — CID 164622819

About 3-(4-fluorophenyl)-N-[4-[6-[[3-(methylamino)azetidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

3-(4-fluorophenyl)-N-[4-[6-[[3-(methylamino)azetidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 164622819) has the molecular formula C29H29FN8O5 and a molecular weight of 588.60 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[4-[6-[[3-(methylamino)azetidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-N-[4-[6-[[3-(methylamino)azetidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
• PubChem CID: 164622819
• Molecular Formula: C29H29FN8O5
• Molecular Weight: 588.60 g/mol
• Exact Mass: 588.22
• IUPAC Name: 3-(4-fluorophenyl)-N-[4-[6-[[3-(methylamino)azetidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
• SMILES: CNC1CN(C(=O)Nc2cc(Oc3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3)ncn2)C1
• InChI: InChI=1S/C29H29FN8O5/c1-17(2)37-15-23(27(40)38(29(37)42)21-8-4-18(30)5-9-21)26(39)34-19-6-10-22(11-7-19)43-25-12-24(32-16-33-25)35-28(41)36-13-20(14-36)31-3/h4-12,15-17,20,31H,13-14H2,1-3H3,(H,34,39)(H,32,33,35,41)
• InChIKey: BOTRGRDIRVJRGQ-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 152.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.60
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[4-[6-[[3-(methylamino)azetidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The IUPAC name of 3-(4-fluorophenyl)-N-[4-[6-[[3-(methylamino)azetidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (CID 164622819) is 3-(4-fluorophenyl)-N-[4-[6-[[3-(methylamino)azetidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

What is the SMILES notation for 3-(4-fluorophenyl)-N-[4-[6-[[3-(methylamino)azetidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The canonical SMILES for 3-(4-fluorophenyl)-N-[4-[6-[[3-(methylamino)azetidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is CNC1CN(C(=O)Nc2cc(Oc3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3)ncn2)C1.

What is the InChIKey of 3-(4-fluorophenyl)-N-[4-[6-[[3-(methylamino)azetidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The InChIKey is BOTRGRDIRVJRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN8O5/c1-17(2)37-15-23(27(40)38(29(37)42)21-8-4-18(30)5-9-21)26(39)34-19-6-10-22(11-7-19)43-25-12-24(32-16-33-25)35-28(41)36-13-20(14-36)31-3/h4-12,15-17,20,31H,13-14H2,1-3H3,(H,34,39)(H,32,33,35,41).

What are the key properties of 3-(4-fluorophenyl)-N-[4-[6-[[3-(methylamino)azetidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

3-(4-fluorophenyl)-N-[4-[6-[[3-(methylamino)azetidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 588.60 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-N-[4-[6-[[3-(methylamino)azetidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 164622819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).