methyl 4-[2-[4-(ethylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate

C27H36FN7O4 — CID 66679193

About methyl 4-[2-[4-(ethylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate

methyl 4-[2-[4-(ethylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate (PubChem CID 66679193) has the molecular formula C27H36FN7O4 and a molecular weight of 541.63 g/mol. Its IUPAC name is methyl 4-[2-[4-(ethylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[4-(ethylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate
• PubChem CID: 66679193
• Molecular Formula: C27H36FN7O4
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.28
• IUPAC Name: methyl 4-[2-[4-(ethylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C2CCN(C(=O)OC)CC2)C3)cc1F
• InChI: InChI=1S/C27H36FN7O4/c1-4-29-26(36)31-22-6-5-18(13-21(22)28)24-30-23-15-34(19-7-9-33(10-8-19)27(37)38-3)14-20(23)25(32-24)35-11-12-39-16-17(35)2/h5-6,13,17,19H,4,7-12,14-16H2,1-3H3,(H2,29,31,36)/t17-/m0/s1
• InChIKey: MRIGJKLXTJLEFK-KRWDZBQOSA-N
• XLogP: 3.20
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(ethylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate?

The IUPAC name of methyl 4-[2-[4-(ethylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate (CID 66679193) is methyl 4-[2-[4-(ethylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[2-[4-(ethylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-[2-[4-(ethylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C2CCN(C(=O)OC)CC2)C3)cc1F.

What is the InChIKey of methyl 4-[2-[4-(ethylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate?

The InChIKey is MRIGJKLXTJLEFK-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H36FN7O4/c1-4-29-26(36)31-22-6-5-18(13-21(22)28)24-30-23-15-34(19-7-9-33(10-8-19)27(37)38-3)14-20(23)25(32-24)35-11-12-39-16-17(35)2/h5-6,13,17,19H,4,7-12,14-16H2,1-3H3,(H2,29,31,36)/t17-/m0/s1.

What are the key properties of methyl 4-[2-[4-(ethylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate?

methyl 4-[2-[4-(ethylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate has a molecular weight of 541.63 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[4-(ethylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66679193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).