1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;oxan-4-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride

C74H91BCl7N23O11 — CID 158930043

About 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;oxan-4-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride

1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;oxan-4-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride (PubChem CID 158930043) has the molecular formula C74H91BCl7N23O11 and a molecular weight of 1737.67 g/mol. Its IUPAC name is 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;oxan-4-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;oxan-4-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride
• PubChem CID: 158930043
• Molecular Formula: C74H91BCl7N23O11
• Molecular Weight: 1737.67 g/mol
• Exact Mass: 1733.52
• IUPAC Name: 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;oxan-4-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride
• SMILES: CNC(=O)Nc1ccc(-c2nc(Cl)nc3c2cnn3C2CCOCC2)cc1.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCOCC2)cc1.CNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cl.Clc1nc(Cl)c2cnn(C3CCOCC3)c2n1.NNC1CCOCC1.O=Cc1c(Cl)nc(Cl)nc1Cl
• InChI: InChI=1S/C22H27N7O3.C18H19ClN6O2.C14H21BN2O3.C10H10Cl2N4O.C5HCl3N2O.C5H12N2O.ClH/c1-23-22(30)25-16-4-2-15(3-5-16)19-18-14-24-29(17-6-10-31-11-7-17)20(18)27-21(26-19)28-8-12-32-13-9-28;1-20-18(26)22-12-4-2-11(3-5-12)15-14-10-21-25(13-6-8-27-9-7-13)16(14)24-17(19)23-15;1-13(2)14(3,4)20-15(19-13)10-6-8-11(9-7-10)17-12(18)16-5;11-8-7-5-13-16(6-1-3-17-4-2-6)9(7)15-10(12)14-8;6-3-2(1-11)4(7)10-5(8)9-3;6-7-5-1-3-8-4-2-5;/h2-5,14,17H,6-13H2,1H3,(H2,23,25,30);2-5,10,13H,6-9H2,1H3,(H2,20,22,26);6-9H,1-5H3,(H2,16,17,18);5-6H,1-4H2;1H;5,7H,1-4,6H2;1H
• InChIKey: PYDXYQFTJRBZEI-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 402.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1737.67
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;oxan-4-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride?

The IUPAC name of 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;oxan-4-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride (CID 158930043) is 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;oxan-4-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride.

What is the SMILES notation for 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;oxan-4-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride?

The canonical SMILES for 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;oxan-4-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride is CNC(=O)Nc1ccc(-c2nc(Cl)nc3c2cnn3C2CCOCC2)cc1.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCOCC2)cc1.CNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cl.Clc1nc(Cl)c2cnn(C3CCOCC3)c2n1.NNC1CCOCC1.O=Cc1c(Cl)nc(Cl)nc1Cl.

What is the InChIKey of 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;oxan-4-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride?

The InChIKey is PYDXYQFTJRBZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3.C18H19ClN6O2.C14H21BN2O3.C10H10Cl2N4O.C5HCl3N2O.C5H12N2O.ClH/c1-23-22(30)25-16-4-2-15(3-5-16)19-18-14-24-29(17-6-10-31-11-7-17)20(18)27-21(26-19)28-8-12-32-13-9-28;1-20-18(26)22-12-4-2-11(3-5-12)15-14-10-21-25(13-6-8-27-9-7-13)16(14)24-17(19)23-15;1-13(2)14(3,4)20-15(19-13)10-6-8-11(9-7-10)17-12(18)16-5;11-8-7-5-13-16(6-1-3-17-4-2-6)9(7)15-10(12)14-8;6-3-2(1-11)4(7)10-5(8)9-3;6-7-5-1-3-8-4-2-5;/h2-5,14,17H,6-13H2,1H3,(H2,23,25,30);2-5,10,13H,6-9H2,1H3,(H2,20,22,26);6-9H,1-5H3,(H2,16,17,18);5-6H,1-4H2;1H;5,7H,1-4,6H2;1H.

What are the key properties of 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;oxan-4-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride?

1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;oxan-4-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride has a molecular weight of 1737.67 g/mol, XLogP of 12.20, 12 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;oxan-4-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride is sourced from PubChem (CID 158930043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).