3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide

C30H39N7O3 — CID 118139409

About 3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide

3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide (PubChem CID 118139409) has the molecular formula C30H39N7O3 and a molecular weight of 545.69 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide
• PubChem CID: 118139409
• Molecular Formula: C30H39N7O3
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.31
• IUPAC Name: 3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide
• SMILES: CC(C)(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn([C@H]6CCOC6)c5)n4)ccc32)C1
• InChI: InChI=1S/C30H39N7O3/c1-30(2,3)40-24-17-36(18-24)29(38)35-27-7-5-4-6-20-14-21(8-9-25(20)27)26-10-12-31-28(34-26)33-22-15-32-37(16-22)23-11-13-39-19-23/h8-10,12,14-16,23-24,27H,4-7,11,13,17-19H2,1-3H3,(H,35,38)(H,31,33,34)/t23-,27?/m0/s1
• InChIKey: PCDCPSSWHOWMDO-DCCUJTHKSA-N
• XLogP: 5.02
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide (CID 118139409) is 3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide.

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

The canonical SMILES for 3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide is CC(C)(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn([C@H]6CCOC6)c5)n4)ccc32)C1.

What is the InChIKey of 3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide?

The InChIKey is PCDCPSSWHOWMDO-DCCUJTHKSA-N. The full InChI is InChI=1S/C30H39N7O3/c1-30(2,3)40-24-17-36(18-24)29(38)35-27-7-5-4-6-20-14-21(8-9-25(20)27)26-10-12-31-28(34-26)33-22-15-32-37(16-22)23-11-13-39-19-23/h8-10,12,14-16,23-24,27H,4-7,11,13,17-19H2,1-3H3,(H,35,38)(H,31,33,34)/t23-,27?/m0/s1.

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

3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide has a molecular weight of 545.69 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide is sourced from PubChem (CID 118139409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).