[(4Z)-6-methylcyclooct-4-en-1-yl] N-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propyl]carbamate

C31H46ClN7O2 — CID 170043229

About [(4Z)-6-methylcyclooct-4-en-1-yl] N-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propyl]carbamate

[(4Z)-6-methylcyclooct-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 170043229) has the molecular formula C31H46ClN7O2 and a molecular weight of 584.21 g/mol. Its IUPAC name is [(4Z)-6-methylcyclooct-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: [(4Z)-6-methylcyclooct-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: 170043229
• Molecular Formula: C31H46ClN7O2
• Molecular Weight: 584.21 g/mol
• Exact Mass: 583.34
• IUPAC Name: [(4Z)-6-methylcyclooct-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: CC1/C=C\CCC(OC(=O)NCCCNC2CCC(Nc3ncc(Cl)c(-c4cnn(C)c4CC4CC4)n3)CC2)CC1
• InChI: InChI=1S/C31H46ClN7O2/c1-21-6-3-4-7-25(15-8-21)41-31(40)34-17-5-16-33-23-11-13-24(14-12-23)37-30-35-20-27(32)29(38-30)26-19-36-39(2)28(26)18-22-9-10-22/h3,6,19-25,33H,4-5,7-18H2,1-2H3,(H,34,40)(H,35,37,38)/b6-3-
• InChIKey: YZPTWXOZRCNGJP-UTCJRWHESA-N
• XLogP: 6.05
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.21
LogP ≤ 5	6.05
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 [(4Z)-6-methylcyclooct-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 [(4Z)-6-methylcyclooct-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 170043229) is [(4Z)-6-methylcyclooct-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 [(4Z)-6-methylcyclooct-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 [(4Z)-6-methylcyclooct-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 CC1/C=C\CCC(OC(=O)NCCCNC2CCC(Nc3ncc(Cl)c(-c4cnn(C)c4CC4CC4)n3)CC2)CC1.

What is the InChIKey of [(4Z)-6-methylcyclooct-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 YZPTWXOZRCNGJP-UTCJRWHESA-N. The full InChI is InChI=1S/C31H46ClN7O2/c1-21-6-3-4-7-25(15-8-21)41-31(40)34-17-5-16-33-23-11-13-24(14-12-23)37-30-35-20-27(32)29(38-30)26-19-36-39(2)28(26)18-22-9-10-22/h3,6,19-25,33H,4-5,7-18H2,1-2H3,(H,34,40)(H,35,37,38)/b6-3-.

What are the key properties of [(4Z)-6-methylcyclooct-4-en-1-yl] N-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propyl]carbamate?

[(4Z)-6-methylcyclooct-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 584.21 g/mol, XLogP of 6.05, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z)-6-methylcyclooct-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 170043229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).