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

C29H38N6O3 — CID 147109956

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

2-[2-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone (PubChem CID 147109956) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[2-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone
• PubChem CID: 147109956
• Molecular Formula: C29H38N6O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.30
• IUPAC Name: 2-[2-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone
• SMILES: CC(C)(C)OC1CN(C(=O)CC2CCCCc3cc(-c4ccnc(Nc5cnn(CCO)c5)n4)ccc32)C1
• InChI: InChI=1S/C29H38N6O3/c1-29(2,3)38-24-18-34(19-24)27(37)15-21-7-5-4-6-20-14-22(8-9-25(20)21)26-10-11-30-28(33-26)32-23-16-31-35(17-23)12-13-36/h8-11,14,16-17,21,24,36H,4-7,12-13,15,18-19H2,1-3H3,(H,30,32,33)
• InChIKey: BMHSVGRYPMSCPV-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone (CID 147109956) is 2-[2-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone.

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

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

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

The InChIKey is BMHSVGRYPMSCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-29(2,3)38-24-18-34(19-24)27(37)15-21-7-5-4-6-20-14-22(8-9-25(20)21)26-10-11-30-28(33-26)32-23-16-31-35(17-23)12-13-36/h8-11,14,16-17,21,24,36H,4-7,12-13,15,18-19H2,1-3H3,(H,30,32,33).

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

2-[2-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone has a molecular weight of 518.66 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone is sourced from PubChem (CID 147109956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).