4-[5-amino-6-[(8-fluoronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

C28H31FN8O4 — CID 175393116

About 4-[5-amino-6-[(8-fluoronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

4-[5-amino-6-[(8-fluoronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 175393116) has the molecular formula C28H31FN8O4 and a molecular weight of 562.61 g/mol. Its IUPAC name is 4-[5-amino-6-[(8-fluoronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-amino-6-[(8-fluoronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• PubChem CID: 175393116
• Molecular Formula: C28H31FN8O4
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.25
• IUPAC Name: 4-[5-amino-6-[(8-fluoronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• SMILES: CN1CCC[C@H]1COc1nc(C(=O)Nc2cccc3cccc(F)c23)c(N)c(N2CCN(C(=O)O)C(CC#N)C2)n1
• InChI: InChI=1S/C28H31FN8O4/c1-35-12-4-7-19(35)16-41-27-33-24(26(38)32-21-9-3-6-17-5-2-8-20(29)22(17)21)23(31)25(34-27)36-13-14-37(28(39)40)18(15-36)10-11-30/h2-3,5-6,8-9,18-19H,4,7,10,12-16,31H2,1H3,(H,32,38)(H,39,40)/t18?,19-/m0/s1
• InChIKey: ZTDIEAPHYOZKMO-GGYWPGCISA-N
• XLogP: 3.16
• TPSA: 160.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-[(8-fluoronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The IUPAC name of 4-[5-amino-6-[(8-fluoronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 175393116) is 4-[5-amino-6-[(8-fluoronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[5-amino-6-[(8-fluoronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The canonical SMILES for 4-[5-amino-6-[(8-fluoronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is CN1CCC[C@H]1COc1nc(C(=O)Nc2cccc3cccc(F)c23)c(N)c(N2CCN(C(=O)O)C(CC#N)C2)n1.

What is the InChIKey of 4-[5-amino-6-[(8-fluoronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The InChIKey is ZTDIEAPHYOZKMO-GGYWPGCISA-N. The full InChI is InChI=1S/C28H31FN8O4/c1-35-12-4-7-19(35)16-41-27-33-24(26(38)32-21-9-3-6-17-5-2-8-20(29)22(17)21)23(31)25(34-27)36-13-14-37(28(39)40)18(15-36)10-11-30/h2-3,5-6,8-9,18-19H,4,7,10,12-16,31H2,1H3,(H,32,38)(H,39,40)/t18?,19-/m0/s1.

What are the key properties of 4-[5-amino-6-[(8-fluoronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

4-[5-amino-6-[(8-fluoronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 562.61 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-amino-6-[(8-fluoronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175393116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).