tert-butyl 3-[6-(cyclobutylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[6-(2-methylpropyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(2-chloro-3,6-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dimethylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C92H111Cl3F2N22O12 — CID 157165004

About tert-butyl 3-[6-(cyclobutylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[6-(2-methylpropyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(2-chloro-3,6-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dimethylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

tert-butyl 3-[6-(cyclobutylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[6-(2-methylpropyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(2-chloro-3,6-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dimethylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 157165004) has the molecular formula C92H111Cl3F2N22O12 and a molecular weight of 1861.40 g/mol. Its IUPAC name is tert-butyl 3-[6-(cyclobutylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[6-(2-methylpropyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(2-chloro-3,6-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dimethylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: tert-butyl 3-[6-(cyclobutylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[6-(2-methylpropyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(2-chloro-3,6-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dimethylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 157165004
• Molecular Formula: C92H111Cl3F2N22O12
• Molecular Weight: 1861.40 g/mol
• Exact Mass: 1858.78
• IUPAC Name: tert-butyl 3-[6-(cyclobutylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[6-(2-methylpropyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(2-chloro-3,6-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dimethylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CC(C)(C)OC(=O)N1CCCC(n2ncc3c(=O)[nH]c(CC4CCC4)nc32)C1.CC(C)Cc1nc2c(cnn2C2CCCN(C(=O)OC(C)(C)C)C2)c(=O)[nH]1.Cc1cc(C)cc(Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)c1.O=c1[nH]c(Cc2c(F)ccc(F)c2Cl)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2cc(Cl)cc(Cl)c2)nc2c1cnn2C1CCOCC1
• InChI: InChI=1S/C20H29N5O3.C19H29N5O3.C19H22N4O2.C17H16Cl2N4O2.C17H15ClF2N4O2/c1-20(2,3)28-19(27)24-9-5-8-14(12-24)25-17-15(11-21-25)18(26)23-16(22-17)10-13-6-4-7-13;1-12(2)9-15-21-16-14(17(25)22-15)10-20-24(16)13-7-6-8-23(11-13)18(26)27-19(3,4)5;1-12-7-13(2)9-14(8-12)10-17-21-18-16(19(24)22-17)11-20-23(18)15-3-5-25-6-4-15;18-11-5-10(6-12(19)8-11)7-15-21-16-14(17(24)22-15)9-20-23(16)13-1-3-25-4-2-13;18-15-10(12(19)1-2-13(15)20)7-14-22-16-11(17(25)23-14)8-21-24(16)9-3-5-26-6-4-9/h11,13-14H,4-10,12H2,1-3H3,(H,22,23,26);10,12-13H,6-9,11H2,1-5H3,(H,21,22,25);7-9,11,15H,3-6,10H2,1-2H3,(H,21,22,24);5-6,8-9,13H,1-4,7H2,(H,21,22,24);1-2,8-9H,3-7H2,(H,22,23,25)
• InChIKey: AMUNNJHYWIMIEE-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 404.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1861.40
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(cyclobutylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[6-(2-methylpropyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(2-chloro-3,6-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dimethylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of tert-butyl 3-[6-(cyclobutylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[6-(2-methylpropyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(2-chloro-3,6-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dimethylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 157165004) is tert-butyl 3-[6-(cyclobutylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[6-(2-methylpropyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(2-chloro-3,6-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dimethylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for tert-butyl 3-[6-(cyclobutylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[6-(2-methylpropyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(2-chloro-3,6-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dimethylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for tert-butyl 3-[6-(cyclobutylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[6-(2-methylpropyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(2-chloro-3,6-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dimethylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)OC(=O)N1CCCC(n2ncc3c(=O)[nH]c(CC4CCC4)nc32)C1.CC(C)Cc1nc2c(cnn2C2CCCN(C(=O)OC(C)(C)C)C2)c(=O)[nH]1.Cc1cc(C)cc(Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)c1.O=c1[nH]c(Cc2c(F)ccc(F)c2Cl)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2cc(Cl)cc(Cl)c2)nc2c1cnn2C1CCOCC1.

What is the InChIKey of tert-butyl 3-[6-(cyclobutylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[6-(2-methylpropyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(2-chloro-3,6-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dimethylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is AMUNNJHYWIMIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3.C19H29N5O3.C19H22N4O2.C17H16Cl2N4O2.C17H15ClF2N4O2/c1-20(2,3)28-19(27)24-9-5-8-14(12-24)25-17-15(11-21-25)18(26)23-16(22-17)10-13-6-4-7-13;1-12(2)9-15-21-16-14(17(25)22-15)10-20-24(16)13-7-6-8-23(11-13)18(26)27-19(3,4)5;1-12-7-13(2)9-14(8-12)10-17-21-18-16(19(24)22-17)11-20-23(18)15-3-5-25-6-4-15;18-11-5-10(6-12(19)8-11)7-15-21-16-14(17(24)22-15)9-20-23(16)13-1-3-25-4-2-13;18-15-10(12(19)1-2-13(15)20)7-14-22-16-11(17(25)23-14)8-21-24(16)9-3-5-26-6-4-9/h11,13-14H,4-10,12H2,1-3H3,(H,22,23,26);10,12-13H,6-9,11H2,1-5H3,(H,21,22,25);7-9,11,15H,3-6,10H2,1-2H3,(H,21,22,24);5-6,8-9,13H,1-4,7H2,(H,21,22,24);1-2,8-9H,3-7H2,(H,22,23,25).

What are the key properties of tert-butyl 3-[6-(cyclobutylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[6-(2-methylpropyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(2-chloro-3,6-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dimethylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

tert-butyl 3-[6-(cyclobutylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[6-(2-methylpropyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(2-chloro-3,6-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dimethylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 1861.40 g/mol, XLogP of 14.97, 15 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-(cyclobutylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[6-(2-methylpropyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(2-chloro-3,6-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3,5-dimethylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 157165004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).