[(4E)-cyclooct-4-en-1-yl] N-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propyl]carbamate

C30H44ClN7O2 — CID 170043273

About [(4E)-cyclooct-4-en-1-yl] N-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propyl]carbamate

[(4E)-cyclooct-4-en-1-yl] N-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propyl]carbamate (PubChem CID 170043273) has the molecular formula C30H44ClN7O2 and a molecular weight of 570.18 g/mol. Its IUPAC name is [(4E)-cyclooct-4-en-1-yl] N-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: [(4E)-cyclooct-4-en-1-yl] N-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propyl]carbamate
• PubChem CID: 170043273
• Molecular Formula: C30H44ClN7O2
• Molecular Weight: 570.18 g/mol
• Exact Mass: 569.32
• IUPAC Name: [(4E)-cyclooct-4-en-1-yl] N-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propyl]carbamate
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCCCNC(=O)OC4CC/C=C\CCC4)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C30H44ClN7O2/c1-38-27(18-21-10-11-21)25(19-35-38)28-26(31)20-34-29(37-28)36-23-14-12-22(13-15-23)32-16-7-17-33-30(39)40-24-8-5-3-2-4-6-9-24/h2-3,19-24,32H,4-18H2,1H3,(H,33,39)(H,34,36,37)/b3-2-
• InChIKey: IWRIWGADUWUYMG-IHWYPQMZSA-N
• XLogP: 5.80
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.18
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E)-cyclooct-4-en-1-yl] N-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propyl]carbamate?

The IUPAC name of [(4E)-cyclooct-4-en-1-yl] N-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propyl]carbamate (CID 170043273) is [(4E)-cyclooct-4-en-1-yl] N-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propyl]carbamate.

What is the SMILES notation for [(4E)-cyclooct-4-en-1-yl] N-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propyl]carbamate?

The canonical SMILES for [(4E)-cyclooct-4-en-1-yl] N-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propyl]carbamate is Cn1ncc(-c2nc(NC3CCC(NCCCNC(=O)OC4CC/C=C\CCC4)CC3)ncc2Cl)c1CC1CC1.

What is the InChIKey of [(4E)-cyclooct-4-en-1-yl] N-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propyl]carbamate?

The InChIKey is IWRIWGADUWUYMG-IHWYPQMZSA-N. The full InChI is InChI=1S/C30H44ClN7O2/c1-38-27(18-21-10-11-21)25(19-35-38)28-26(31)20-34-29(37-28)36-23-14-12-22(13-15-23)32-16-7-17-33-30(39)40-24-8-5-3-2-4-6-9-24/h2-3,19-24,32H,4-18H2,1H3,(H,33,39)(H,34,36,37)/b3-2-.

What are the key properties of [(4E)-cyclooct-4-en-1-yl] N-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propyl]carbamate?

[(4E)-cyclooct-4-en-1-yl] N-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propyl]carbamate has a molecular weight of 570.18 g/mol, XLogP of 5.80, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-cyclooct-4-en-1-yl] N-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propyl]carbamate is sourced from PubChem (CID 170043273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).