8-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-1-ol

C32H42BrN7O2 — CID 165391534

About 8-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-1-ol

8-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-1-ol (PubChem CID 165391534) has the molecular formula C32H42BrN7O2 and a molecular weight of 636.64 g/mol. Its IUPAC name is 8-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-1-ol.

Molecular Properties

• Compound Name: 8-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-1-ol
• PubChem CID: 165391534
• Molecular Formula: C32H42BrN7O2
• Molecular Weight: 636.64 g/mol
• Exact Mass: 635.26
• IUPAC Name: 8-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-1-ol
• SMILES: COc1cc(Nc2ncc(Br)c(Nc3cccc4c3C(O)CCC4)n2)c(C)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C32H42BrN7O2/c1-21-18-27(40-12-10-23(11-13-40)39-16-14-38(2)15-17-39)29(42-3)19-26(21)36-32-34-20-24(33)31(37-32)35-25-8-4-6-22-7-5-9-28(41)30(22)25/h4,6,8,18-20,23,28,41H,5,7,9-17H2,1-3H3,(H2,34,35,36,37)
• InChIKey: QCJRBXFPWBDRGX-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 89.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.64
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-1-ol?

The IUPAC name of 8-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-1-ol (CID 165391534) is 8-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-1-ol.

What is the SMILES notation for 8-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-1-ol?

The canonical SMILES for 8-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-1-ol is COc1cc(Nc2ncc(Br)c(Nc3cccc4c3C(O)CCC4)n2)c(C)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 8-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-1-ol?

The InChIKey is QCJRBXFPWBDRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42BrN7O2/c1-21-18-27(40-12-10-23(11-13-40)39-16-14-38(2)15-17-39)29(42-3)19-26(21)36-32-34-20-24(33)31(37-32)35-25-8-4-6-22-7-5-9-28(41)30(22)25/h4,6,8,18-20,23,28,41H,5,7,9-17H2,1-3H3,(H2,34,35,36,37).

What are the key properties of 8-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-1-ol?

8-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-1-ol has a molecular weight of 636.64 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 165391534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).