1-[4-[2-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]-3-methoxypropan-2-ol

C34H43ClN8O3 — CID 123825639

About 1-[4-[2-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]-3-methoxypropan-2-ol

1-[4-[2-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]-3-methoxypropan-2-ol (PubChem CID 123825639) has the molecular formula C34H43ClN8O3 and a molecular weight of 647.22 g/mol. Its IUPAC name is 1-[4-[2-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]-3-methoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]-3-methoxypropan-2-ol
• PubChem CID: 123825639
• Molecular Formula: C34H43ClN8O3
• Molecular Weight: 647.22 g/mol
• Exact Mass: 646.31
• IUPAC Name: 1-[4-[2-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]-3-methoxypropan-2-ol
• SMILES: COCC(O)CN1CCN(C2CCCc3c(ccc(Nc4ncc(Cl)c(Nc5ccccc5-c5nccn5C)n4)c3OC)C2)CC1
• InChI: InChI=1S/C34H43ClN8O3/c1-41-14-13-36-33(41)27-8-4-5-10-29(27)38-32-28(35)20-37-34(40-32)39-30-12-11-23-19-24(7-6-9-26(23)31(30)46-3)43-17-15-42(16-18-43)21-25(44)22-45-2/h4-5,8,10-14,20,24-25,44H,6-7,9,15-19,21-22H2,1-3H3,(H2,37,38,39,40)
• InChIKey: BWHOAFFYIWFUFY-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 112.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.22
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]-3-methoxypropan-2-ol?

The IUPAC name of 1-[4-[2-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]-3-methoxypropan-2-ol (CID 123825639) is 1-[4-[2-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]-3-methoxypropan-2-ol.

What is the SMILES notation for 1-[4-[2-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]-3-methoxypropan-2-ol?

The canonical SMILES for 1-[4-[2-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]-3-methoxypropan-2-ol is COCC(O)CN1CCN(C2CCCc3c(ccc(Nc4ncc(Cl)c(Nc5ccccc5-c5nccn5C)n4)c3OC)C2)CC1.

What is the InChIKey of 1-[4-[2-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]-3-methoxypropan-2-ol?

The InChIKey is BWHOAFFYIWFUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43ClN8O3/c1-41-14-13-36-33(41)27-8-4-5-10-29(27)38-32-28(35)20-37-34(40-32)39-30-12-11-23-19-24(7-6-9-26(23)31(30)46-3)43-17-15-42(16-18-43)21-25(44)22-45-2/h4-5,8,10-14,20,24-25,44H,6-7,9,15-19,21-22H2,1-3H3,(H2,37,38,39,40).

What are the key properties of 1-[4-[2-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]-3-methoxypropan-2-ol?

1-[4-[2-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]-3-methoxypropan-2-ol has a molecular weight of 647.22 g/mol, XLogP of 4.90, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]-3-methoxypropan-2-ol is sourced from PubChem (CID 123825639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).