[4-[[4-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]cyclohexyl] carbamate

C30H43FN6O4 — CID 175525204

About [4-[[4-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]cyclohexyl] carbamate

[4-[[4-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]cyclohexyl] carbamate (PubChem CID 175525204) has the molecular formula C30H43FN6O4 and a molecular weight of 570.71 g/mol. Its IUPAC name is [4-[[4-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]cyclohexyl] carbamate.

Molecular Properties

• Compound Name: [4-[[4-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]cyclohexyl] carbamate
• PubChem CID: 175525204
• Molecular Formula: C30H43FN6O4
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.33
• IUPAC Name: [4-[[4-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]cyclohexyl] carbamate
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1cncnc1NCC1CCN(CC2CCC(OC(N)=O)CC2)CC1)C(C)C
• InChI: InChI=1S/C30H43FN6O4/c1-4-37(20(2)3)29(38)25-15-23(31)7-10-26(25)41-27-17-33-19-35-28(27)34-16-21-11-13-36(14-12-21)18-22-5-8-24(9-6-22)40-30(32)39/h7,10,15,17,19-22,24H,4-6,8-9,11-14,16,18H2,1-3H3,(H2,32,39)(H,33,34,35)
• InChIKey: LEQRVJNZMCRECW-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 122.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]cyclohexyl] carbamate?

The IUPAC name of [4-[[4-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]cyclohexyl] carbamate (CID 175525204) is [4-[[4-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]cyclohexyl] carbamate.

What is the SMILES notation for [4-[[4-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]cyclohexyl] carbamate?

The canonical SMILES for [4-[[4-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]cyclohexyl] carbamate is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1NCC1CCN(CC2CCC(OC(N)=O)CC2)CC1)C(C)C.

What is the InChIKey of [4-[[4-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]cyclohexyl] carbamate?

The InChIKey is LEQRVJNZMCRECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FN6O4/c1-4-37(20(2)3)29(38)25-15-23(31)7-10-26(25)41-27-17-33-19-35-28(27)34-16-21-11-13-36(14-12-21)18-22-5-8-24(9-6-22)40-30(32)39/h7,10,15,17,19-22,24H,4-6,8-9,11-14,16,18H2,1-3H3,(H2,32,39)(H,33,34,35).

What are the key properties of [4-[[4-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]cyclohexyl] carbamate?

[4-[[4-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]cyclohexyl] carbamate has a molecular weight of 570.71 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]cyclohexyl] carbamate is sourced from PubChem (CID 175525204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).