2-benzylazetidine;tris(5-[[1-(2-benzylazetidine-1-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one);1-(4-fluorophenyl)-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride

C111H119ClF4N24O11 — CID 160525355

About 2-benzylazetidine;tris(5-[[1-(2-benzylazetidine-1-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one);1-(4-fluorophenyl)-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride

2-benzylazetidine;tris(5-[[1-(2-benzylazetidine-1-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one);1-(4-fluorophenyl)-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride (PubChem CID 160525355) has the molecular formula C111H119ClF4N24O11 and a molecular weight of 2076.77 g/mol. Its IUPAC name is 2-benzylazetidine;tris(5-[[1-(2-benzylazetidine-1-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one);1-(4-fluorophenyl)-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 2-benzylazetidine;tris(5-[[1-(2-benzylazetidine-1-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one);1-(4-fluorophenyl)-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride
• PubChem CID: 160525355
• Molecular Formula: C111H119ClF4N24O11
• Molecular Weight: 2076.77 g/mol
• Exact Mass: 2074.91
• IUPAC Name: 2-benzylazetidine;tris(5-[[1-(2-benzylazetidine-1-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one);1-(4-fluorophenyl)-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride
• SMILES: Cl.O=C(N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1)N1CCC1Cc1ccccc1.O=C(N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1)N1CCC1Cc1ccccc1.O=C(N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1)N1CCC1Cc1ccccc1.O=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCNCC1.c1ccc(CC2CCN2)cc1
• InChI: InChI=1S/3C28H29FN6O3.C17H18FN5O2.C10H13N.ClH/c3*29-21-6-8-22(9-7-21)35-25-24(17-31-35)26(36)33(19-30-25)18-28(38)11-14-32(15-12-28)27(37)34-13-10-23(34)16-20-4-2-1-3-5-20;18-12-1-3-13(4-2-12)23-15-14(9-21-23)16(24)22(11-20-15)10-17(25)5-7-19-8-6-17;1-2-4-9(5-3-1)8-10-6-7-11-10;/h3*1-9,17,19,23,38H,10-16,18H2;1-4,9,11,19,25H,5-8,10H2;1-5,10-11H,6-8H2;1H
• InChIKey: VVNOZORDDJBWRH-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 386.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2076.77
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 2-benzylazetidine;tris(5-[[1-(2-benzylazetidine-1-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one);1-(4-fluorophenyl)-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride?

The IUPAC name of 2-benzylazetidine;tris(5-[[1-(2-benzylazetidine-1-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one);1-(4-fluorophenyl)-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride (CID 160525355) is 2-benzylazetidine;tris(5-[[1-(2-benzylazetidine-1-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one);1-(4-fluorophenyl)-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride.

What is the SMILES notation for 2-benzylazetidine;tris(5-[[1-(2-benzylazetidine-1-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one);1-(4-fluorophenyl)-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride?

The canonical SMILES for 2-benzylazetidine;tris(5-[[1-(2-benzylazetidine-1-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one);1-(4-fluorophenyl)-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride is Cl.O=C(N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1)N1CCC1Cc1ccccc1.O=C(N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1)N1CCC1Cc1ccccc1.O=C(N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1)N1CCC1Cc1ccccc1.O=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCNCC1.c1ccc(CC2CCN2)cc1.

What is the InChIKey of 2-benzylazetidine;tris(5-[[1-(2-benzylazetidine-1-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one);1-(4-fluorophenyl)-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride?

The InChIKey is VVNOZORDDJBWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H29FN6O3.C17H18FN5O2.C10H13N.ClH/c3*29-21-6-8-22(9-7-21)35-25-24(17-31-35)26(36)33(19-30-25)18-28(38)11-14-32(15-12-28)27(37)34-13-10-23(34)16-20-4-2-1-3-5-20;18-12-1-3-13(4-2-12)23-15-14(9-21-23)16(24)22(11-20-15)10-17(25)5-7-19-8-6-17;1-2-4-9(5-3-1)8-10-6-7-11-10;/h3*1-9,17,19,23,38H,10-16,18H2;1-4,9,11,19,25H,5-8,10H2;1-5,10-11H,6-8H2;1H.

What are the key properties of 2-benzylazetidine;tris(5-[[1-(2-benzylazetidine-1-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one);1-(4-fluorophenyl)-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride?

2-benzylazetidine;tris(5-[[1-(2-benzylazetidine-1-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one);1-(4-fluorophenyl)-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride has a molecular weight of 2076.77 g/mol, XLogP of 11.80, 20 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylazetidine;tris(5-[[1-(2-benzylazetidine-1-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one);1-(4-fluorophenyl)-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 160525355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).