2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(oxan-4-yl)pyrazol-4-amine

C64H85ClN12O6 — CID 161041674

About 2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(oxan-4-yl)pyrazol-4-amine

2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(oxan-4-yl)pyrazol-4-amine (PubChem CID 161041674) has the molecular formula C64H85ClN12O6 and a molecular weight of 1153.91 g/mol. Its IUPAC name is 2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(oxan-4-yl)pyrazol-4-amine.

Molecular Properties

• Compound Name: 2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(oxan-4-yl)pyrazol-4-amine
• PubChem CID: 161041674
• Molecular Formula: C64H85ClN12O6
• Molecular Weight: 1153.91 g/mol
• Exact Mass: 1152.64
• IUPAC Name: 2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(oxan-4-yl)pyrazol-4-amine
• SMILES: CC(C)(C)OC1CN(C(=O)CC2CCCCc3cc(-c4ccnc(Cl)n4)ccc32)C1.CC(C)(C)OC1CN(C(=O)CC2CCCCc3cc(-c4ccnc(Nc5cnn(C6CCOCC6)c5)n4)ccc32)C1.Nc1cnn(C2CCOCC2)c1
• InChI: InChI=1S/C32H42N6O3.C24H30ClN3O2.C8H13N3O/c1-32(2,3)41-27-20-37(21-27)30(39)17-23-7-5-4-6-22-16-24(8-9-28(22)23)29-10-13-33-31(36-29)35-25-18-34-38(19-25)26-11-14-40-15-12-26;1-24(2,3)30-19-14-28(15-19)22(29)13-17-7-5-4-6-16-12-18(8-9-20(16)17)21-10-11-26-23(25)27-21;9-7-5-10-11(6-7)8-1-3-12-4-2-8/h8-10,13,16,18-19,23,26-27H,4-7,11-12,14-15,17,20-21H2,1-3H3,(H,33,35,36);8-12,17,19H,4-7,13-15H2,1-3H3;5-6,8H,1-4,9H2
• InChIKey: UAYQYNBNDJCTPZ-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 202.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.91
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(oxan-4-yl)pyrazol-4-amine?

The IUPAC name of 2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(oxan-4-yl)pyrazol-4-amine (CID 161041674) is 2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(oxan-4-yl)pyrazol-4-amine.

What is the SMILES notation for 2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(oxan-4-yl)pyrazol-4-amine?

The canonical SMILES for 2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(oxan-4-yl)pyrazol-4-amine is CC(C)(C)OC1CN(C(=O)CC2CCCCc3cc(-c4ccnc(Cl)n4)ccc32)C1.CC(C)(C)OC1CN(C(=O)CC2CCCCc3cc(-c4ccnc(Nc5cnn(C6CCOCC6)c5)n4)ccc32)C1.Nc1cnn(C2CCOCC2)c1.

What is the InChIKey of 2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(oxan-4-yl)pyrazol-4-amine?

The InChIKey is UAYQYNBNDJCTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O3.C24H30ClN3O2.C8H13N3O/c1-32(2,3)41-27-20-37(21-27)30(39)17-23-7-5-4-6-22-16-24(8-9-28(22)23)29-10-13-33-31(36-29)35-25-18-34-38(19-25)26-11-14-40-15-12-26;1-24(2,3)30-19-14-28(15-19)22(29)13-17-7-5-4-6-16-12-18(8-9-20(16)17)21-10-11-26-23(25)27-21;9-7-5-10-11(6-7)8-1-3-12-4-2-8/h8-10,13,16,18-19,23,26-27H,4-7,11-12,14-15,17,20-21H2,1-3H3,(H,33,35,36);8-12,17,19H,4-7,13-15H2,1-3H3;5-6,8H,1-4,9H2.

What are the key properties of 2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(oxan-4-yl)pyrazol-4-amine?

2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(oxan-4-yl)pyrazol-4-amine has a molecular weight of 1153.91 g/mol, XLogP of 11.50, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(oxan-4-yl)pyrazol-4-amine is sourced from PubChem (CID 161041674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).