ethyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C27H35FN8O4 — CID 44606643

About ethyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

ethyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 44606643) has the molecular formula C27H35FN8O4 and a molecular weight of 554.63 g/mol. Its IUPAC name is ethyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 44606643
• Molecular Formula: C27H35FN8O4
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.28
• IUPAC Name: ethyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(n2ncc3c(N4CCOC[C@H]4C)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
• InChI: InChI=1S/C27H35FN8O4/c1-3-40-27(38)34-12-8-21(9-13-34)36-25-22(16-30-36)24(35-14-15-39-17-18(35)2)32-23(33-25)19-4-6-20(7-5-19)31-26(37)29-11-10-28/h4-7,16,18,21H,3,8-15,17H2,1-2H3,(H2,29,31,37)/t18-/m1/s1
• InChIKey: LOSCOCADDAFDQI-GOSISDBHSA-N
• XLogP: 3.60
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 44606643) is ethyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2ncc3c(N4CCOC[C@H]4C)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1.

What is the InChIKey of ethyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The InChIKey is LOSCOCADDAFDQI-GOSISDBHSA-N. The full InChI is InChI=1S/C27H35FN8O4/c1-3-40-27(38)34-12-8-21(9-13-34)36-25-22(16-30-36)24(35-14-15-39-17-18(35)2)32-23(33-25)19-4-6-20(7-5-19)31-26(37)29-11-10-28/h4-7,16,18,21H,3,8-15,17H2,1-2H3,(H2,29,31,37)/t18-/m1/s1.

What are the key properties of ethyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

ethyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 554.63 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44606643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).