[1-methyl-4-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazole-2-carbonyl)-1,3-dihydroisoindol-4-yl]azetidin-2-yl]-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone

C51H42N14O2S — CID 137387820

About [1-methyl-4-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazole-2-carbonyl)-1,3-dihydroisoindol-4-yl]azetidin-2-yl]-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone

[1-methyl-4-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazole-2-carbonyl)-1,3-dihydroisoindol-4-yl]azetidin-2-yl]-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 137387820) has the molecular formula C51H42N14O2S and a molecular weight of 915.06 g/mol. Its IUPAC name is [1-methyl-4-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazole-2-carbonyl)-1,3-dihydroisoindol-4-yl]azetidin-2-yl]-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

• Compound Name: [1-methyl-4-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazole-2-carbonyl)-1,3-dihydroisoindol-4-yl]azetidin-2-yl]-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
• PubChem CID: 137387820
• Molecular Formula: C51H42N14O2S
• Molecular Weight: 915.06 g/mol
• Exact Mass: 914.33
• IUPAC Name: [1-methyl-4-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazole-2-carbonyl)-1,3-dihydroisoindol-4-yl]azetidin-2-yl]-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
• SMILES: CN1C(C(=O)N2Cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3C2)CC1c1cc(-c2nccc(Nc3ccc(-c4cn[nH]c4)cc3)n2)cc2c1CN(C(=O)c1nccs1)C2
• InChI: InChI=1S/C51H42N14O2S/c1-63-43(21-44(63)50(66)64-26-33-3-2-32(18-35(33)27-64)47-52-14-12-45(61-47)59-39-8-4-30(5-9-39)37-22-55-56-23-37)41-20-34(19-36-28-65(29-42(36)41)51(67)49-54-16-17-68-49)48-53-15-13-46(62-48)60-40-10-6-31(7-11-40)38-24-57-58-25-38/h2-20,22-25,43-44H,21,26-29H2,1H3,(H,55,56)(H,57,58)(H,52,59,61)(H,53,60,62)
• InChIKey: POBSLQNQTJOJEB-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 189.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.06
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazole-2-carbonyl)-1,3-dihydroisoindol-4-yl]azetidin-2-yl]-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?

The IUPAC name of [1-methyl-4-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazole-2-carbonyl)-1,3-dihydroisoindol-4-yl]azetidin-2-yl]-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone (CID 137387820) is [1-methyl-4-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazole-2-carbonyl)-1,3-dihydroisoindol-4-yl]azetidin-2-yl]-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone.

What is the SMILES notation for [1-methyl-4-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazole-2-carbonyl)-1,3-dihydroisoindol-4-yl]azetidin-2-yl]-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?

The canonical SMILES for [1-methyl-4-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazole-2-carbonyl)-1,3-dihydroisoindol-4-yl]azetidin-2-yl]-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone is CN1C(C(=O)N2Cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3C2)CC1c1cc(-c2nccc(Nc3ccc(-c4cn[nH]c4)cc3)n2)cc2c1CN(C(=O)c1nccs1)C2.

What is the InChIKey of [1-methyl-4-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazole-2-carbonyl)-1,3-dihydroisoindol-4-yl]azetidin-2-yl]-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?

The InChIKey is POBSLQNQTJOJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N14O2S/c1-63-43(21-44(63)50(66)64-26-33-3-2-32(18-35(33)27-64)47-52-14-12-45(61-47)59-39-8-4-30(5-9-39)37-22-55-56-23-37)41-20-34(19-36-28-65(29-42(36)41)51(67)49-54-16-17-68-49)48-53-15-13-46(62-48)60-40-10-6-31(7-11-40)38-24-57-58-25-38/h2-20,22-25,43-44H,21,26-29H2,1H3,(H,55,56)(H,57,58)(H,52,59,61)(H,53,60,62).

What are the key properties of [1-methyl-4-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazole-2-carbonyl)-1,3-dihydroisoindol-4-yl]azetidin-2-yl]-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?

[1-methyl-4-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazole-2-carbonyl)-1,3-dihydroisoindol-4-yl]azetidin-2-yl]-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 915.06 g/mol, XLogP of 8.77, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methyl-4-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazole-2-carbonyl)-1,3-dihydroisoindol-4-yl]azetidin-2-yl]-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 137387820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).