[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]carbamic acid

C30H45FN8O5 — CID 146345220

About [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]carbamic acid

[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]carbamic acid (PubChem CID 146345220) has the molecular formula C30H45FN8O5 and a molecular weight of 616.74 g/mol. Its IUPAC name is [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]carbamic acid
• PubChem CID: 146345220
• Molecular Formula: C30H45FN8O5
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.35
• IUPAC Name: [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]carbamic acid
• SMILES: Cn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCNC(=O)OC(C)(C)C)C(=O)O)CC3)ncc2F)c1CC1CC1
• InChI: InChI=1S/C30H45FN8O5/c1-30(2,3)44-28(41)33-14-6-5-13-32-25(40)18-39(29(42)43)21-11-9-20(10-12-21)36-27-34-17-23(31)26(37-27)22-16-35-38(4)24(22)15-19-7-8-19/h16-17,19-21H,5-15,18H2,1-4H3,(H,32,40)(H,33,41)(H,42,43)(H,34,36,37)
• InChIKey: KTZLQWBPXAMKGA-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 163.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]carbamic acid?

The IUPAC name of [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]carbamic acid (CID 146345220) is [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]carbamic acid.

What is the SMILES notation for [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]carbamic acid?

The canonical SMILES for [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]carbamic acid is Cn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCNC(=O)OC(C)(C)C)C(=O)O)CC3)ncc2F)c1CC1CC1.

What is the InChIKey of [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]carbamic acid?

The InChIKey is KTZLQWBPXAMKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45FN8O5/c1-30(2,3)44-28(41)33-14-6-5-13-32-25(40)18-39(29(42)43)21-11-9-20(10-12-21)36-27-34-17-23(31)26(37-27)22-16-35-38(4)24(22)15-19-7-8-19/h16-17,19-21H,5-15,18H2,1-4H3,(H,32,40)(H,33,41)(H,42,43)(H,34,36,37).

What are the key properties of [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]carbamic acid?

[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]carbamic acid has a molecular weight of 616.74 g/mol, XLogP of 4.09, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 146345220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).