5-chloro-4-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

C28H35BClN7O3 — CID 171347250

About 5-chloro-4-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 171347250) has the molecular formula C28H35BClN7O3 and a molecular weight of 563.90 g/mol. Its IUPAC name is 5-chloro-4-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 171347250
• Molecular Formula: C28H35BClN7O3
• Molecular Weight: 563.90 g/mol
• Exact Mass: 563.26
• IUPAC Name: 5-chloro-4-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc3c(c2)B(O)OC3)n1
• InChI: InChI=1S/C28H35BClN7O3/c1-35-11-13-37(14-12-35)21-7-9-36(10-8-21)22-5-6-25(26(16-22)39-2)33-28-31-17-24(30)27(34-28)32-20-4-3-19-18-40-29(38)23(19)15-20/h3-6,15-17,21,38H,7-14,18H2,1-2H3,(H2,31,32,33,34)
• InChIKey: VMAFWSVSXUHWKY-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 98.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.90
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 171347250) is 5-chloro-4-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc3c(c2)B(O)OC3)n1.

What is the InChIKey of 5-chloro-4-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The InChIKey is VMAFWSVSXUHWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BClN7O3/c1-35-11-13-37(14-12-35)21-7-9-36(10-8-21)22-5-6-25(26(16-22)39-2)33-28-31-17-24(30)27(34-28)32-20-4-3-19-18-40-29(38)23(19)15-20/h3-6,15-17,21,38H,7-14,18H2,1-2H3,(H2,31,32,33,34).

What are the key properties of 5-chloro-4-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 563.90 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 171347250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).