[4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]azepan-1-yl]-cyclopropylmethanone;3-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine;3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

C53H55Cl6FN22O2 — CID 164975065

About [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]azepan-1-yl]-cyclopropylmethanone;3-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine;3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

[4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]azepan-1-yl]-cyclopropylmethanone;3-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine;3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 164975065) has the molecular formula C53H55Cl6FN22O2 and a molecular weight of 1263.89 g/mol. Its IUPAC name is [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]azepan-1-yl]-cyclopropylmethanone;3-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine;3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

• Compound Name: [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]azepan-1-yl]-cyclopropylmethanone;3-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine;3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
• PubChem CID: 164975065
• Molecular Formula: C53H55Cl6FN22O2
• Molecular Weight: 1263.89 g/mol
• Exact Mass: 1260.30
• IUPAC Name: [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]azepan-1-yl]-cyclopropylmethanone;3-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine;3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
• SMILES: CCn1cc(Cl)c2cnc(Nc3cn(C4CCCN(C(=O)C5CC5)CC4)nc3Cl)nc21.Cn1nc(Cl)c2cnc(Nc3cn(-c4ccc(F)cc4)nc3Cl)nc21.Cn1nc(Cl)c2cnc(Nc3cnn(C4CCN(C5COC5)CC4)c3Cl)nc21
• InChI: InChI=1S/C21H25Cl2N7O.C17H20Cl2N8O.C15H10Cl2FN7/c1-2-28-11-16(22)15-10-24-21(26-19(15)28)25-17-12-30(27-18(17)23)14-4-3-8-29(9-7-14)20(31)13-5-6-13;1-25-16-12(14(18)24-25)6-20-17(23-16)22-13-7-21-27(15(13)19)10-2-4-26(5-3-10)11-8-28-9-11;1-24-14-10(12(16)22-24)6-19-15(21-14)20-11-7-25(23-13(11)17)9-4-2-8(18)3-5-9/h10-14H,2-9H2,1H3,(H,24,25,26);6-7,10-11H,2-5,8-9H2,1H3,(H,20,22,23);2-7H,1H3,(H,19,20,21)
• InChIKey: DQWJUIITXDHBTB-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 240.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.89
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]azepan-1-yl]-cyclopropylmethanone;3-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine;3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?

The IUPAC name of [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]azepan-1-yl]-cyclopropylmethanone;3-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine;3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (CID 164975065) is [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]azepan-1-yl]-cyclopropylmethanone;3-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine;3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.

What is the SMILES notation for [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]azepan-1-yl]-cyclopropylmethanone;3-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine;3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?

The canonical SMILES for [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]azepan-1-yl]-cyclopropylmethanone;3-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine;3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is CCn1cc(Cl)c2cnc(Nc3cn(C4CCCN(C(=O)C5CC5)CC4)nc3Cl)nc21.Cn1nc(Cl)c2cnc(Nc3cn(-c4ccc(F)cc4)nc3Cl)nc21.Cn1nc(Cl)c2cnc(Nc3cnn(C4CCN(C5COC5)CC4)c3Cl)nc21.

What is the InChIKey of [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]azepan-1-yl]-cyclopropylmethanone;3-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine;3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?

The InChIKey is DQWJUIITXDHBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N7O.C17H20Cl2N8O.C15H10Cl2FN7/c1-2-28-11-16(22)15-10-24-21(26-19(15)28)25-17-12-30(27-18(17)23)14-4-3-8-29(9-7-14)20(31)13-5-6-13;1-25-16-12(14(18)24-25)6-20-17(23-16)22-13-7-21-27(15(13)19)10-2-4-26(5-3-10)11-8-28-9-11;1-24-14-10(12(16)22-24)6-19-15(21-14)20-11-7-25(23-13(11)17)9-4-2-8(18)3-5-9/h10-14H,2-9H2,1H3,(H,24,25,26);6-7,10-11H,2-5,8-9H2,1H3,(H,20,22,23);2-7H,1H3,(H,19,20,21).

What are the key properties of [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]azepan-1-yl]-cyclopropylmethanone;3-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine;3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?

[4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]azepan-1-yl]-cyclopropylmethanone;3-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine;3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 1263.89 g/mol, XLogP of 11.05, 12 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]azepan-1-yl]-cyclopropylmethanone;3-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine;3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 164975065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).