5-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylpyrimidin-2-amine;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;bis(4-methyl-5-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine;hydrochloride

C74H93BCl4N30O8 — CID 162169728

About 5-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylpyrimidin-2-amine;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;bis(4-methyl-5-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine;hydrochloride

5-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylpyrimidin-2-amine;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;bis(4-methyl-5-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine;hydrochloride (PubChem CID 162169728) has the molecular formula C74H93BCl4N30O8 and a molecular weight of 1683.38 g/mol. Its IUPAC name is 5-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylpyrimidin-2-amine;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;bis(4-methyl-5-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine;hydrochloride.

Molecular Properties

• Compound Name: 5-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylpyrimidin-2-amine;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;bis(4-methyl-5-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine;hydrochloride
• PubChem CID: 162169728
• Molecular Formula: C74H93BCl4N30O8
• Molecular Weight: 1683.38 g/mol
• Exact Mass: 1680.66
• IUPAC Name: 5-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylpyrimidin-2-amine;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;bis(4-methyl-5-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine;hydrochloride
• SMILES: Cc1nc(N)ncc1-c1nc(Cl)nc2c1cnn2C1CCOCC1.Cc1nc(N)ncc1-c1nc(N2CCOCC2)nc2c1cnn2C1CCOCC1.Cc1nc(N)ncc1-c1nc(N2CCOCC2)nc2c1cnn2C1CCOCC1.Cc1nc(N)ncc1B1OC(C)(C)C(C)(C)O1.Cl.Clc1nc(Cl)c2cnn(C3CCOCC3)c2n1
• InChI: InChI=1S/2C19H24N8O2.C15H16ClN7O.C11H18BN3O2.C10H10Cl2N4O.ClH/c2*1-12-14(10-21-18(20)23-12)16-15-11-22-27(13-2-6-28-7-3-13)17(15)25-19(24-16)26-4-8-29-9-5-26;1-8-10(6-18-15(17)20-8)12-11-7-19-23(9-2-4-24-5-3-9)13(11)22-14(16)21-12;1-7-8(6-14-9(13)15-7)12-16-10(2,3)11(4,5)17-12;11-8-7-5-13-16(6-1-3-17-4-2-6)9(7)15-10(12)14-8;/h2*10-11,13H,2-9H2,1H3,(H2,20,21,23);6-7,9H,2-5H2,1H3,(H2,17,18,20);6H,1-5H3,(H2,13,14,15);5-6H,1-4H2;1H
• InChIKey: AACSVGLOXMIOHH-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 461.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 10
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1683.38
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylpyrimidin-2-amine;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;bis(4-methyl-5-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine;hydrochloride?

The IUPAC name of 5-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylpyrimidin-2-amine;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;bis(4-methyl-5-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine;hydrochloride (CID 162169728) is 5-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylpyrimidin-2-amine;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;bis(4-methyl-5-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine;hydrochloride.

What is the SMILES notation for 5-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylpyrimidin-2-amine;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;bis(4-methyl-5-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine;hydrochloride?

The canonical SMILES for 5-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylpyrimidin-2-amine;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;bis(4-methyl-5-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine;hydrochloride is Cc1nc(N)ncc1-c1nc(Cl)nc2c1cnn2C1CCOCC1.Cc1nc(N)ncc1-c1nc(N2CCOCC2)nc2c1cnn2C1CCOCC1.Cc1nc(N)ncc1-c1nc(N2CCOCC2)nc2c1cnn2C1CCOCC1.Cc1nc(N)ncc1B1OC(C)(C)C(C)(C)O1.Cl.Clc1nc(Cl)c2cnn(C3CCOCC3)c2n1.

What is the InChIKey of 5-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylpyrimidin-2-amine;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;bis(4-methyl-5-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine;hydrochloride?

The InChIKey is AACSVGLOXMIOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H24N8O2.C15H16ClN7O.C11H18BN3O2.C10H10Cl2N4O.ClH/c2*1-12-14(10-21-18(20)23-12)16-15-11-22-27(13-2-6-28-7-3-13)17(15)25-19(24-16)26-4-8-29-9-5-26;1-8-10(6-18-15(17)20-8)12-11-7-19-23(9-2-4-24-5-3-9)13(11)22-14(16)21-12;1-7-8(6-14-9(13)15-7)12-16-10(2,3)11(4,5)17-12;11-8-7-5-13-16(6-1-3-17-4-2-6)9(7)15-10(12)14-8;/h2*10-11,13H,2-9H2,1H3,(H2,20,21,23);6-7,9H,2-5H2,1H3,(H2,17,18,20);6H,1-5H3,(H2,13,14,15);5-6H,1-4H2;1H.

What are the key properties of 5-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylpyrimidin-2-amine;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;bis(4-methyl-5-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine;hydrochloride?

5-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylpyrimidin-2-amine;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;bis(4-methyl-5-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine;hydrochloride has a molecular weight of 1683.38 g/mol, XLogP of 8.48, 10 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylpyrimidin-2-amine;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;bis(4-methyl-5-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine);4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 162169728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).