N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]pentylamino]cyclohexane-1-carbonitrilium

C42H53ClN9O3+ — CID 156817444

About N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]pentylamino]cyclohexane-1-carbonitrilium

N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]pentylamino]cyclohexane-1-carbonitrilium (PubChem CID 156817444) has the molecular formula C42H53ClN9O3+ and a molecular weight of 767.40 g/mol. Its IUPAC name is N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]pentylamino]cyclohexane-1-carbonitrilium.

Molecular Properties

• Compound Name: N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]pentylamino]cyclohexane-1-carbonitrilium
• PubChem CID: 156817444
• Molecular Formula: C42H53ClN9O3+
• Molecular Weight: 767.40 g/mol
• Exact Mass: 766.40
• IUPAC Name: N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]pentylamino]cyclohexane-1-carbonitrilium
• SMILES: Cn1ncc(-c2nc([N+]#CC3CCC(NCCCCCN4CCC(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C42H52ClN9O3/c1-50-37(21-27-5-6-27)34(24-47-50)39-35(43)25-46-42(49-39)45-23-28-7-10-32(11-8-28)44-17-3-2-4-18-51-19-15-29(16-20-51)30-9-12-33-31(22-30)26-52(41(33)55)36-13-14-38(53)48-40(36)54/h9,12,22,24-25,27-29,32,36,44H,2-8,10-11,13-21,26H2,1H3/p+1
• InChIKey: PJGORKQELVKJSU-UHFFFAOYSA-O
• XLogP: 6.41
• TPSA: 129.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.40
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]pentylamino]cyclohexane-1-carbonitrilium?

The IUPAC name of N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]pentylamino]cyclohexane-1-carbonitrilium (CID 156817444) is N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]pentylamino]cyclohexane-1-carbonitrilium.

What is the SMILES notation for N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]pentylamino]cyclohexane-1-carbonitrilium?

The canonical SMILES for N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]pentylamino]cyclohexane-1-carbonitrilium is Cn1ncc(-c2nc([N+]#CC3CCC(NCCCCCN4CCC(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)ncc2Cl)c1CC1CC1.

What is the InChIKey of N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]pentylamino]cyclohexane-1-carbonitrilium?

The InChIKey is PJGORKQELVKJSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H52ClN9O3/c1-50-37(21-27-5-6-27)34(24-47-50)39-35(43)25-46-42(49-39)45-23-28-7-10-32(11-8-28)44-17-3-2-4-18-51-19-15-29(16-20-51)30-9-12-33-31(22-30)26-52(41(33)55)36-13-14-38(53)48-40(36)54/h9,12,22,24-25,27-29,32,36,44H,2-8,10-11,13-21,26H2,1H3/p+1.

What are the key properties of N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]pentylamino]cyclohexane-1-carbonitrilium?

N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]pentylamino]cyclohexane-1-carbonitrilium has a molecular weight of 767.40 g/mol, XLogP of 6.41, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]pentylamino]cyclohexane-1-carbonitrilium is sourced from PubChem (CID 156817444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).