1-[4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-3-methylurea;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[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;propan-2-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride

C66H83BCl7N23O7 — CID 157229398

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

1-[4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-3-methylurea;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[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;propan-2-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride (PubChem CID 157229398) has the molecular formula C66H83BCl7N23O7 and a molecular weight of 1569.53 g/mol. Its IUPAC name is 1-[4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-3-methylurea;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[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;propan-2-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-3-methylurea;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[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;propan-2-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride
• PubChem CID: 157229398
• Molecular Formula: C66H83BCl7N23O7
• Molecular Weight: 1569.53 g/mol
• Exact Mass: 1565.48
• IUPAC Name: 1-[4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-3-methylurea;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[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;propan-2-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride
• SMILES: CC(C)NN.CC(C)n1ncc2c(Cl)nc(Cl)nc21.CNC(=O)Nc1ccc(-c2nc(Cl)nc3c2cnn3C(C)C)cc1.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C(C)C)cc1.CNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cl.O=Cc1c(Cl)nc(Cl)nc1Cl
• InChI: InChI=1S/C20H25N7O2.C16H17ClN6O.C14H21BN2O3.C8H8Cl2N4.C5HCl3N2O.C3H10N2.ClH/c1-13(2)27-18-16(12-22-27)17(24-19(25-18)26-8-10-29-11-9-26)14-4-6-15(7-5-14)23-20(28)21-3;1-9(2)23-14-12(8-19-23)13(21-15(17)22-14)10-4-6-11(7-5-10)20-16(24)18-3;1-13(2)14(3,4)20-15(19-13)10-6-8-11(9-7-10)17-12(18)16-5;1-4(2)14-7-5(3-11-14)6(9)12-8(10)13-7;6-3-2(1-11)4(7)10-5(8)9-3;1-3(2)5-4;/h4-7,12-13H,8-11H2,1-3H3,(H2,21,23,28);4-9H,1-3H3,(H2,18,20,24);6-9H,1-5H3,(H2,16,17,18);3-4H,1-2H3;1H;3,5H,4H2,1-2H3;1H
• InChIKey: YXRAUAMXWWFNNR-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 366.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1569.53
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

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-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-3-methylurea;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[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;propan-2-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride?

The IUPAC name of 1-[4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-3-methylurea;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[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;propan-2-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride (CID 157229398) is 1-[4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-3-methylurea;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[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;propan-2-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride.

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

The canonical SMILES for 1-[4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-3-methylurea;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[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;propan-2-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride is CC(C)NN.CC(C)n1ncc2c(Cl)nc(Cl)nc21.CNC(=O)Nc1ccc(-c2nc(Cl)nc3c2cnn3C(C)C)cc1.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C(C)C)cc1.CNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cl.O=Cc1c(Cl)nc(Cl)nc1Cl.

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

The InChIKey is YXRAUAMXWWFNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2.C16H17ClN6O.C14H21BN2O3.C8H8Cl2N4.C5HCl3N2O.C3H10N2.ClH/c1-13(2)27-18-16(12-22-27)17(24-19(25-18)26-8-10-29-11-9-26)14-4-6-15(7-5-14)23-20(28)21-3;1-9(2)23-14-12(8-19-23)13(21-15(17)22-14)10-4-6-11(7-5-10)20-16(24)18-3;1-13(2)14(3,4)20-15(19-13)10-6-8-11(9-7-10)17-12(18)16-5;1-4(2)14-7-5(3-11-14)6(9)12-8(10)13-7;6-3-2(1-11)4(7)10-5(8)9-3;1-3(2)5-4;/h4-7,12-13H,8-11H2,1-3H3,(H2,21,23,28);4-9H,1-3H3,(H2,18,20,24);6-9H,1-5H3,(H2,16,17,18);3-4H,1-2H3;1H;3,5H,4H2,1-2H3;1H.

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

1-[4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-3-methylurea;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[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;propan-2-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride has a molecular weight of 1569.53 g/mol, XLogP of 13.12, 12 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-3-methylurea;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;1-methyl-3-[4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[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;propan-2-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride is sourced from PubChem (CID 157229398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).