2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]naphthalen-1-yl]amino]anilino]-1,3-thiazole-4-carbaldehyde;formamide;methoxyethane

C39H48N6O5S — CID 142185603

About 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]naphthalen-1-yl]amino]anilino]-1,3-thiazole-4-carbaldehyde;formamide;methoxyethane

2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]naphthalen-1-yl]amino]anilino]-1,3-thiazole-4-carbaldehyde;formamide;methoxyethane (PubChem CID 142185603) has the molecular formula C39H48N6O5S and a molecular weight of 712.92 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]naphthalen-1-yl]amino]anilino]-1,3-thiazole-4-carbaldehyde;formamide;methoxyethane.

Molecular Properties

• Compound Name: 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]naphthalen-1-yl]amino]anilino]-1,3-thiazole-4-carbaldehyde;formamide;methoxyethane
• PubChem CID: 142185603
• Molecular Formula: C39H48N6O5S
• Molecular Weight: 712.92 g/mol
• Exact Mass: 712.34
• IUPAC Name: 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]naphthalen-1-yl]amino]anilino]-1,3-thiazole-4-carbaldehyde;formamide;methoxyethane
• SMILES: CCOC.COc1c(Nc2nc(C=O)cs2)cc(C(C)(C)C)cc1Nc1ccc(Oc2ccnc(CN3CCCC3)c2)c2ccccc12.NC=O
• InChI: InChI=1S/C35H37N5O3S.C3H8O.CH3NO/c1-35(2,3)23-17-30(33(42-4)31(18-23)39-34-37-25(21-41)22-44-34)38-29-11-12-32(28-10-6-5-9-27(28)29)43-26-13-14-36-24(19-26)20-40-15-7-8-16-40;1-3-4-2;2-1-3/h5-6,9-14,17-19,21-22,38H,7-8,15-16,20H2,1-4H3,(H,37,39);3H2,1-2H3;1H,(H2,2,3)
• InChIKey: NVHTURKFMMQKSO-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 140.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.92
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]naphthalen-1-yl]amino]anilino]-1,3-thiazole-4-carbaldehyde;formamide;methoxyethane?

The IUPAC name of 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]naphthalen-1-yl]amino]anilino]-1,3-thiazole-4-carbaldehyde;formamide;methoxyethane (CID 142185603) is 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]naphthalen-1-yl]amino]anilino]-1,3-thiazole-4-carbaldehyde;formamide;methoxyethane.

What is the SMILES notation for 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]naphthalen-1-yl]amino]anilino]-1,3-thiazole-4-carbaldehyde;formamide;methoxyethane?

The canonical SMILES for 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]naphthalen-1-yl]amino]anilino]-1,3-thiazole-4-carbaldehyde;formamide;methoxyethane is CCOC.COc1c(Nc2nc(C=O)cs2)cc(C(C)(C)C)cc1Nc1ccc(Oc2ccnc(CN3CCCC3)c2)c2ccccc12.NC=O.

What is the InChIKey of 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]naphthalen-1-yl]amino]anilino]-1,3-thiazole-4-carbaldehyde;formamide;methoxyethane?

The InChIKey is NVHTURKFMMQKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O3S.C3H8O.CH3NO/c1-35(2,3)23-17-30(33(42-4)31(18-23)39-34-37-25(21-41)22-44-34)38-29-11-12-32(28-10-6-5-9-27(28)29)43-26-13-14-36-24(19-26)20-40-15-7-8-16-40;1-3-4-2;2-1-3/h5-6,9-14,17-19,21-22,38H,7-8,15-16,20H2,1-4H3,(H,37,39);3H2,1-2H3;1H,(H2,2,3).

What are the key properties of 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]naphthalen-1-yl]amino]anilino]-1,3-thiazole-4-carbaldehyde;formamide;methoxyethane?

2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]naphthalen-1-yl]amino]anilino]-1,3-thiazole-4-carbaldehyde;formamide;methoxyethane has a molecular weight of 712.92 g/mol, XLogP of 8.44, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]naphthalen-1-yl]amino]anilino]-1,3-thiazole-4-carbaldehyde;formamide;methoxyethane is sourced from PubChem (CID 142185603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).