3-[7-[1-[2-[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]ethyl]piperidin-4-yl]-3-oxo-1,5-dihydroisoindol-5-id-2-yl]piperidine-2,6-dione;hafnium

C46H55ClHfN9O4- — CID 156817477

About 3-[7-[1-[2-[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]ethyl]piperidin-4-yl]-3-oxo-1,5-dihydroisoindol-5-id-2-yl]piperidine-2,6-dione;hafnium

3-[7-[1-[2-[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]ethyl]piperidin-4-yl]-3-oxo-1,5-dihydroisoindol-5-id-2-yl]piperidine-2,6-dione;hafnium (PubChem CID 156817477) has the molecular formula C46H55ClHfN9O4- and a molecular weight of 1011.95 g/mol. Its IUPAC name is 3-[7-[1-[2-[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]ethyl]piperidin-4-yl]-3-oxo-1,5-dihydroisoindol-5-id-2-yl]piperidine-2,6-dione;hafnium.

Molecular Properties

• Compound Name: 3-[7-[1-[2-[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]ethyl]piperidin-4-yl]-3-oxo-1,5-dihydroisoindol-5-id-2-yl]piperidine-2,6-dione;hafnium
• PubChem CID: 156817477
• Molecular Formula: C46H55ClHfN9O4-
• Molecular Weight: 1011.95 g/mol
• Exact Mass: 1012.35
• IUPAC Name: 3-[7-[1-[2-[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]ethyl]piperidin-4-yl]-3-oxo-1,5-dihydroisoindol-5-id-2-yl]piperidine-2,6-dione;hafnium
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCCOc4ccc(CCN5CCC(c6c[c-]cc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cc4)CC3)ncc2Cl)c1CC1CC1.[Hf]
• InChI: InChI=1S/C46H55ClN9O4.Hf/c1-54-41(25-30-5-6-30)37(26-50-54)43-39(47)27-49-46(53-43)51-33-11-9-32(10-12-33)48-20-24-60-34-13-7-29(8-14-34)17-21-55-22-18-31(19-23-55)35-3-2-4-36-38(35)28-56(45(36)59)40-15-16-42(57)52-44(40)58;/h3-4,7-8,13-14,26-27,30-33,40,48H,5-6,9-12,15-25,28H2,1H3,(H,49,51,53)(H,52,57,58);/q-1
• InChIKey: KTKUXJIFLUULKJ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 146.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.95
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[1-[2-[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]ethyl]piperidin-4-yl]-3-oxo-1,5-dihydroisoindol-5-id-2-yl]piperidine-2,6-dione;hafnium?

The IUPAC name of 3-[7-[1-[2-[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]ethyl]piperidin-4-yl]-3-oxo-1,5-dihydroisoindol-5-id-2-yl]piperidine-2,6-dione;hafnium (CID 156817477) is 3-[7-[1-[2-[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]ethyl]piperidin-4-yl]-3-oxo-1,5-dihydroisoindol-5-id-2-yl]piperidine-2,6-dione;hafnium.

What is the SMILES notation for 3-[7-[1-[2-[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]ethyl]piperidin-4-yl]-3-oxo-1,5-dihydroisoindol-5-id-2-yl]piperidine-2,6-dione;hafnium?

The canonical SMILES for 3-[7-[1-[2-[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]ethyl]piperidin-4-yl]-3-oxo-1,5-dihydroisoindol-5-id-2-yl]piperidine-2,6-dione;hafnium is Cn1ncc(-c2nc(NC3CCC(NCCOc4ccc(CCN5CCC(c6c[c-]cc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cc4)CC3)ncc2Cl)c1CC1CC1.[Hf].

What is the InChIKey of 3-[7-[1-[2-[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]ethyl]piperidin-4-yl]-3-oxo-1,5-dihydroisoindol-5-id-2-yl]piperidine-2,6-dione;hafnium?

The InChIKey is KTKUXJIFLUULKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55ClN9O4.Hf/c1-54-41(25-30-5-6-30)37(26-50-54)43-39(47)27-49-46(53-43)51-33-11-9-32(10-12-33)48-20-24-60-34-13-7-29(8-14-34)17-21-55-22-18-31(19-23-55)35-3-2-4-36-38(35)28-56(45(36)59)40-15-16-42(57)52-44(40)58;/h3-4,7-8,13-14,26-27,30-33,40,48H,5-6,9-12,15-25,28H2,1H3,(H,49,51,53)(H,52,57,58);/q-1;.

What are the key properties of 3-[7-[1-[2-[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]ethyl]piperidin-4-yl]-3-oxo-1,5-dihydroisoindol-5-id-2-yl]piperidine-2,6-dione;hafnium?

3-[7-[1-[2-[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]ethyl]piperidin-4-yl]-3-oxo-1,5-dihydroisoindol-5-id-2-yl]piperidine-2,6-dione;hafnium has a molecular weight of 1011.95 g/mol, XLogP of 5.86, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[1-[2-[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]ethyl]piperidin-4-yl]-3-oxo-1,5-dihydroisoindol-5-id-2-yl]piperidine-2,6-dione;hafnium is sourced from PubChem (CID 156817477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).