1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-6-(piperidine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-fluorophenyl]urea

C27H36FN7O3 — CID 67135740

About 1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-6-(piperidine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-fluorophenyl]urea

1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-6-(piperidine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-fluorophenyl]urea (PubChem CID 67135740) has the molecular formula C27H36FN7O3 and a molecular weight of 525.63 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-6-(piperidine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-fluorophenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-6-(piperidine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-fluorophenyl]urea
• PubChem CID: 67135740
• Molecular Formula: C27H36FN7O3
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.29
• IUPAC Name: 1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-6-(piperidine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-fluorophenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4CC)n2)CN(C(=O)C2CCNCC2)C3)cc1F
• InChI: InChI=1S/C27H36FN7O3/c1-3-19-16-38-12-11-35(19)25-20-14-34(26(36)17-7-9-29-10-8-17)15-23(20)31-24(33-25)18-5-6-22(21(28)13-18)32-27(37)30-4-2/h5-6,13,17,19,29H,3-4,7-12,14-16H2,1-2H3,(H2,30,32,37)
• InChIKey: XXBYYZMKACUSLL-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-6-(piperidine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-fluorophenyl]urea?

The IUPAC name of 1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-6-(piperidine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-fluorophenyl]urea (CID 67135740) is 1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-6-(piperidine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-fluorophenyl]urea.

What is the SMILES notation for 1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-6-(piperidine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-fluorophenyl]urea?

The canonical SMILES for 1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-6-(piperidine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-fluorophenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4CC)n2)CN(C(=O)C2CCNCC2)C3)cc1F.

What is the InChIKey of 1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-6-(piperidine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-fluorophenyl]urea?

The InChIKey is XXBYYZMKACUSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7O3/c1-3-19-16-38-12-11-35(19)25-20-14-34(26(36)17-7-9-29-10-8-17)15-23(20)31-24(33-25)18-5-6-22(21(28)13-18)32-27(37)30-4-2/h5-6,13,17,19,29H,3-4,7-12,14-16H2,1-2H3,(H2,30,32,37).

What are the key properties of 1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-6-(piperidine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-fluorophenyl]urea?

1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-6-(piperidine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-fluorophenyl]urea has a molecular weight of 525.63 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-6-(piperidine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-fluorophenyl]urea is sourced from PubChem (CID 67135740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).