oxan-4-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate

C33H41N9O3 — CID 122694981

About oxan-4-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate

oxan-4-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate (PubChem CID 122694981) has the molecular formula C33H41N9O3 and a molecular weight of 611.75 g/mol. Its IUPAC name is oxan-4-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: oxan-4-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate
• PubChem CID: 122694981
• Molecular Formula: C33H41N9O3
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.33
• IUPAC Name: oxan-4-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate
• SMILES: C[C@@H]1Cc2nn(C)c(-c3ccccc3)c2-c2nc(Nc3ccn(CCN4CCN(CC(=O)OC5CCOCC5)CC4)n3)ncc21
• InChI: InChI=1S/C33H41N9O3/c1-23-20-27-30(32(39(2)37-27)24-6-4-3-5-7-24)31-26(23)21-34-33(36-31)35-28-8-11-42(38-28)17-16-40-12-14-41(15-13-40)22-29(43)45-25-9-18-44-19-10-25/h3-8,11,21,23,25H,9-10,12-20,22H2,1-2H3,(H,34,35,36,38)/t23-/m1/s1
• InChIKey: VPYISUNWQWBUGC-HSZRJFAPSA-N
• XLogP: 3.48
• TPSA: 115.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate?

The IUPAC name of oxan-4-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate (CID 122694981) is oxan-4-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate.

What is the SMILES notation for oxan-4-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate?

The canonical SMILES for oxan-4-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate is C[C@@H]1Cc2nn(C)c(-c3ccccc3)c2-c2nc(Nc3ccn(CCN4CCN(CC(=O)OC5CCOCC5)CC4)n3)ncc21.

What is the InChIKey of oxan-4-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate?

The InChIKey is VPYISUNWQWBUGC-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H41N9O3/c1-23-20-27-30(32(39(2)37-27)24-6-4-3-5-7-24)31-26(23)21-34-33(36-31)35-28-8-11-42(38-28)17-16-40-12-14-41(15-13-40)22-29(43)45-25-9-18-44-19-10-25/h3-8,11,21,23,25H,9-10,12-20,22H2,1-2H3,(H,34,35,36,38)/t23-/m1/s1.

What are the key properties of oxan-4-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate?

oxan-4-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate has a molecular weight of 611.75 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate is sourced from PubChem (CID 122694981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).