formaldehyde;2-[[5-methyl-2-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]benzaldehyde;2-methylpropane;propane

C40H57N7O3 — CID 143694648

About formaldehyde;2-[[5-methyl-2-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]benzaldehyde;2-methylpropane;propane

formaldehyde;2-[[5-methyl-2-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]benzaldehyde;2-methylpropane;propane (PubChem CID 143694648) has the molecular formula C40H57N7O3 and a molecular weight of 683.94 g/mol. Its IUPAC name is formaldehyde;2-[[5-methyl-2-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]benzaldehyde;2-methylpropane;propane.

Molecular Properties

• Compound Name: formaldehyde;2-[[5-methyl-2-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]benzaldehyde;2-methylpropane;propane
• PubChem CID: 143694648
• Molecular Formula: C40H57N7O3
• Molecular Weight: 683.94 g/mol
• Exact Mass: 683.45
• IUPAC Name: formaldehyde;2-[[5-methyl-2-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]benzaldehyde;2-methylpropane;propane
• SMILES: C=O.CC(C)C.CCC.Cc1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3C=O)n2)cc1-c1ccc(N2CCN(C)CC2)nc1
• InChI: InChI=1S/C32H37N7O2.C4H10.C3H8.CH2O/c1-21(2)41-29-16-22(3)26(24-10-11-30(33-19-24)39-14-12-38(5)13-15-39)17-28(29)36-32-34-18-23(4)31(37-32)35-27-9-7-6-8-25(27)20-40;1-4(2)3;1-3-2;1-2/h6-11,16-21H,12-15H2,1-5H3,(H2,34,35,36,37);4H,1-3H3;3H2,1-2H3;1H2
• InChIKey: GGDFMPRJLYHJHU-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.94
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formaldehyde;2-[[5-methyl-2-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]benzaldehyde;2-methylpropane;propane?

The IUPAC name of formaldehyde;2-[[5-methyl-2-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]benzaldehyde;2-methylpropane;propane (CID 143694648) is formaldehyde;2-[[5-methyl-2-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]benzaldehyde;2-methylpropane;propane.

What is the SMILES notation for formaldehyde;2-[[5-methyl-2-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]benzaldehyde;2-methylpropane;propane?

The canonical SMILES for formaldehyde;2-[[5-methyl-2-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]benzaldehyde;2-methylpropane;propane is C=O.CC(C)C.CCC.Cc1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3C=O)n2)cc1-c1ccc(N2CCN(C)CC2)nc1.

What is the InChIKey of formaldehyde;2-[[5-methyl-2-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]benzaldehyde;2-methylpropane;propane?

The InChIKey is GGDFMPRJLYHJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O2.C4H10.C3H8.CH2O/c1-21(2)41-29-16-22(3)26(24-10-11-30(33-19-24)39-14-12-38(5)13-15-39)17-28(29)36-32-34-18-23(4)31(37-32)35-27-9-7-6-8-25(27)20-40;1-4(2)3;1-3-2;1-2/h6-11,16-21H,12-15H2,1-5H3,(H2,34,35,36,37);4H,1-3H3;3H2,1-2H3;1H2.

What are the key properties of formaldehyde;2-[[5-methyl-2-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]benzaldehyde;2-methylpropane;propane?

formaldehyde;2-[[5-methyl-2-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]benzaldehyde;2-methylpropane;propane has a molecular weight of 683.94 g/mol, XLogP of 8.89, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for formaldehyde;2-[[5-methyl-2-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]benzaldehyde;2-methylpropane;propane is sourced from PubChem (CID 143694648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).