4-[4-[[1-[4-[1-[4-cyano-3-methoxy-N-[1-(methylamino)propan-2-yl]anilino]propan-2-ylamino]-2,5-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;formaldehyde

C47H63F2N9O6 — CID 156711893

About 4-[4-[[1-[4-[1-[4-cyano-3-methoxy-N-[1-(methylamino)propan-2-yl]anilino]propan-2-ylamino]-2,5-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;formaldehyde

4-[4-[[1-[4-[1-[4-cyano-3-methoxy-N-[1-(methylamino)propan-2-yl]anilino]propan-2-ylamino]-2,5-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;formaldehyde (PubChem CID 156711893) has the molecular formula C47H63F2N9O6 and a molecular weight of 888.07 g/mol. Its IUPAC name is 4-[4-[[1-[4-[1-[4-cyano-3-methoxy-N-[1-(methylamino)propan-2-yl]anilino]propan-2-ylamino]-2,5-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;formaldehyde.

Molecular Properties

• Compound Name: 4-[4-[[1-[4-[1-[4-cyano-3-methoxy-N-[1-(methylamino)propan-2-yl]anilino]propan-2-ylamino]-2,5-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;formaldehyde
• PubChem CID: 156711893
• Molecular Formula: C47H63F2N9O6
• Molecular Weight: 888.07 g/mol
• Exact Mass: 887.49
• IUPAC Name: 4-[4-[[1-[4-[1-[4-cyano-3-methoxy-N-[1-(methylamino)propan-2-yl]anilino]propan-2-ylamino]-2,5-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;formaldehyde
• SMILES: C=O.CNCC(C)N(CC(C)Nc1cc(F)c(N2CCC(CN3CCN(c4ccc(C(=O)N(C)C(CCC=O)C(=O)NC)c(C=O)c4)CC3)CC2)cc1F)c1ccc(C#N)c(OC)c1
• InChI: InChI=1S/C46H61F2N9O5.CH2O/c1-31(28-57(32(2)27-50-3)37-10-9-34(26-49)44(23-37)62-6)52-41-24-40(48)43(25-39(41)47)56-15-13-33(14-16-56)29-54-17-19-55(20-18-54)36-11-12-38(35(22-36)30-59)46(61)53(5)42(8-7-21-58)45(60)51-4;1-2/h9-12,21-25,30-33,42,50,52H,7-8,13-20,27-29H2,1-6H3,(H,51,60);1H2
• InChIKey: KGRCXLDKYFVJTQ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 170.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.07
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[4-[1-[4-cyano-3-methoxy-N-[1-(methylamino)propan-2-yl]anilino]propan-2-ylamino]-2,5-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;formaldehyde?

The IUPAC name of 4-[4-[[1-[4-[1-[4-cyano-3-methoxy-N-[1-(methylamino)propan-2-yl]anilino]propan-2-ylamino]-2,5-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;formaldehyde (CID 156711893) is 4-[4-[[1-[4-[1-[4-cyano-3-methoxy-N-[1-(methylamino)propan-2-yl]anilino]propan-2-ylamino]-2,5-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;formaldehyde.

What is the SMILES notation for 4-[4-[[1-[4-[1-[4-cyano-3-methoxy-N-[1-(methylamino)propan-2-yl]anilino]propan-2-ylamino]-2,5-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;formaldehyde?

The canonical SMILES for 4-[4-[[1-[4-[1-[4-cyano-3-methoxy-N-[1-(methylamino)propan-2-yl]anilino]propan-2-ylamino]-2,5-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;formaldehyde is C=O.CNCC(C)N(CC(C)Nc1cc(F)c(N2CCC(CN3CCN(c4ccc(C(=O)N(C)C(CCC=O)C(=O)NC)c(C=O)c4)CC3)CC2)cc1F)c1ccc(C#N)c(OC)c1.

What is the InChIKey of 4-[4-[[1-[4-[1-[4-cyano-3-methoxy-N-[1-(methylamino)propan-2-yl]anilino]propan-2-ylamino]-2,5-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;formaldehyde?

The InChIKey is KGRCXLDKYFVJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61F2N9O5.CH2O/c1-31(28-57(32(2)27-50-3)37-10-9-34(26-49)44(23-37)62-6)52-41-24-40(48)43(25-39(41)47)56-15-13-33(14-16-56)29-54-17-19-55(20-18-54)36-11-12-38(35(22-36)30-59)46(61)53(5)42(8-7-21-58)45(60)51-4;1-2/h9-12,21-25,30-33,42,50,52H,7-8,13-20,27-29H2,1-6H3,(H,51,60);1H2.

What are the key properties of 4-[4-[[1-[4-[1-[4-cyano-3-methoxy-N-[1-(methylamino)propan-2-yl]anilino]propan-2-ylamino]-2,5-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;formaldehyde?

4-[4-[[1-[4-[1-[4-cyano-3-methoxy-N-[1-(methylamino)propan-2-yl]anilino]propan-2-ylamino]-2,5-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;formaldehyde has a molecular weight of 888.07 g/mol, XLogP of 4.59, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-[4-[1-[4-cyano-3-methoxy-N-[1-(methylamino)propan-2-yl]anilino]propan-2-ylamino]-2,5-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;formaldehyde is sourced from PubChem (CID 156711893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).