1-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexan-1-ol;4-hydrazinylcyclohexan-1-ol;1-[4-[1-(4-hydroxycyclohexyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride

C78H99BCl7N23O11 — CID 159331767

About 1-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexan-1-ol;4-hydrazinylcyclohexan-1-ol;1-[4-[1-(4-hydroxycyclohexyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride

1-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexan-1-ol;4-hydrazinylcyclohexan-1-ol;1-[4-[1-(4-hydroxycyclohexyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride (PubChem CID 159331767) has the molecular formula C78H99BCl7N23O11 and a molecular weight of 1793.78 g/mol. Its IUPAC name is 1-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexan-1-ol;4-hydrazinylcyclohexan-1-ol;1-[4-[1-(4-hydroxycyclohexyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexan-1-ol;4-hydrazinylcyclohexan-1-ol;1-[4-[1-(4-hydroxycyclohexyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride
• PubChem CID: 159331767
• Molecular Formula: C78H99BCl7N23O11
• Molecular Weight: 1793.78 g/mol
• Exact Mass: 1789.58
• IUPAC Name: 1-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexan-1-ol;4-hydrazinylcyclohexan-1-ol;1-[4-[1-(4-hydroxycyclohexyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride
• SMILES: CNC(=O)Nc1ccc(-c2nc(Cl)nc3c2cnn3C2CCC(O)CC2)cc1.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCC(O)CC2)cc1.CNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cl.NNC1CCC(O)CC1.O=Cc1c(Cl)nc(Cl)nc1Cl.OC1CCC(n2ncc3c(Cl)nc(Cl)nc32)CC1
• InChI: InChI=1S/C23H29N7O3.C19H21ClN6O2.C14H21BN2O3.C11H12Cl2N4O.C6H14N2O.C5HCl3N2O.ClH/c1-24-23(32)26-16-4-2-15(3-5-16)20-19-14-25-30(17-6-8-18(31)9-7-17)21(19)28-22(27-20)29-10-12-33-13-11-29;1-21-19(28)23-12-4-2-11(3-5-12)16-15-10-22-26(17(15)25-18(20)24-16)13-6-8-14(27)9-7-13;1-13(2)14(3,4)20-15(19-13)10-6-8-11(9-7-10)17-12(18)16-5;12-9-8-5-14-17(10(8)16-11(13)15-9)6-1-3-7(18)4-2-6;7-8-5-1-3-6(9)4-2-5;6-3-2(1-11)4(7)10-5(8)9-3;/h2-5,14,17-18,31H,6-13H2,1H3,(H2,24,26,32);2-5,10,13-14,27H,6-9H2,1H3,(H2,21,23,28);6-9H,1-5H3,(H2,16,17,18);5-7,18H,1-4H2;5-6,8-9H,1-4,7H2;1H;1H
• InChIKey: RCFHWVAQSZTNSO-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 446.94 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1793.78
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	12
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-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexan-1-ol;4-hydrazinylcyclohexan-1-ol;1-[4-[1-(4-hydroxycyclohexyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride?

The IUPAC name of 1-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexan-1-ol;4-hydrazinylcyclohexan-1-ol;1-[4-[1-(4-hydroxycyclohexyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride (CID 159331767) is 1-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexan-1-ol;4-hydrazinylcyclohexan-1-ol;1-[4-[1-(4-hydroxycyclohexyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride.

What is the SMILES notation for 1-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexan-1-ol;4-hydrazinylcyclohexan-1-ol;1-[4-[1-(4-hydroxycyclohexyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride?

The canonical SMILES for 1-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexan-1-ol;4-hydrazinylcyclohexan-1-ol;1-[4-[1-(4-hydroxycyclohexyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride is CNC(=O)Nc1ccc(-c2nc(Cl)nc3c2cnn3C2CCC(O)CC2)cc1.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCC(O)CC2)cc1.CNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cl.NNC1CCC(O)CC1.O=Cc1c(Cl)nc(Cl)nc1Cl.OC1CCC(n2ncc3c(Cl)nc(Cl)nc32)CC1.

What is the InChIKey of 1-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexan-1-ol;4-hydrazinylcyclohexan-1-ol;1-[4-[1-(4-hydroxycyclohexyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride?

The InChIKey is RCFHWVAQSZTNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3.C19H21ClN6O2.C14H21BN2O3.C11H12Cl2N4O.C6H14N2O.C5HCl3N2O.ClH/c1-24-23(32)26-16-4-2-15(3-5-16)20-19-14-25-30(17-6-8-18(31)9-7-17)21(19)28-22(27-20)29-10-12-33-13-11-29;1-21-19(28)23-12-4-2-11(3-5-12)16-15-10-22-26(17(15)25-18(20)24-16)13-6-8-14(27)9-7-13;1-13(2)14(3,4)20-15(19-13)10-6-8-11(9-7-10)17-12(18)16-5;12-9-8-5-14-17(10(8)16-11(13)15-9)6-1-3-7(18)4-2-6;7-8-5-1-3-6(9)4-2-5;6-3-2(1-11)4(7)10-5(8)9-3;/h2-5,14,17-18,31H,6-13H2,1H3,(H2,24,26,32);2-5,10,13-14,27H,6-9H2,1H3,(H2,21,23,28);6-9H,1-5H3,(H2,16,17,18);5-7,18H,1-4H2;5-6,8-9H,1-4,7H2;1H;1H.

What are the key properties of 1-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexan-1-ol;4-hydrazinylcyclohexan-1-ol;1-[4-[1-(4-hydroxycyclohexyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride?

1-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexan-1-ol;4-hydrazinylcyclohexan-1-ol;1-[4-[1-(4-hydroxycyclohexyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride has a molecular weight of 1793.78 g/mol, XLogP of 12.70, 12 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexan-1-ol;4-hydrazinylcyclohexan-1-ol;1-[4-[1-(4-hydroxycyclohexyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride is sourced from PubChem (CID 159331767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).