2-[3-[[4-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanal;methanol

C41H56N8O5 — CID 166459112

About 2-[3-[[4-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanal;methanol

2-[3-[[4-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanal;methanol (PubChem CID 166459112) has the molecular formula C41H56N8O5 and a molecular weight of 740.95 g/mol. Its IUPAC name is 2-[3-[[4-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanal;methanol.

Molecular Properties

• Compound Name: 2-[3-[[4-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanal;methanol
• PubChem CID: 166459112
• Molecular Formula: C41H56N8O5
• Molecular Weight: 740.95 g/mol
• Exact Mass: 740.44
• IUPAC Name: 2-[3-[[4-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanal;methanol
• SMILES: CC(C)C(C=O)c1cc(OCC2CCC(N3CCC(c4cnc(N5CCc6[nH]c(N)c(/C=C(\N)c7ccccc7O)c6C5C)nc4)CC3)CC2)no1.CO
• InChI: InChI=1S/C40H52N8O4.CH4O/c1-24(2)32(22-49)36-19-37(46-52-36)51-23-26-8-10-29(11-9-26)47-15-12-27(13-16-47)28-20-43-40(44-21-28)48-17-14-34-38(25(48)3)31(39(42)45-34)18-33(41)30-6-4-5-7-35(30)50;1-2/h4-7,18-22,24-27,29,32,45,50H,8-17,23,41-42H2,1-3H3;2H,1H3/b33-18-
• InChIKey: ZVEDRXYSZGQAQX-OAKTXRMJSA-N
• XLogP: 6.03
• TPSA: 192.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.95
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanal;methanol?

The IUPAC name of 2-[3-[[4-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanal;methanol (CID 166459112) is 2-[3-[[4-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanal;methanol.

What is the SMILES notation for 2-[3-[[4-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanal;methanol?

The canonical SMILES for 2-[3-[[4-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanal;methanol is CC(C)C(C=O)c1cc(OCC2CCC(N3CCC(c4cnc(N5CCc6[nH]c(N)c(/C=C(\N)c7ccccc7O)c6C5C)nc4)CC3)CC2)no1.CO.

What is the InChIKey of 2-[3-[[4-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanal;methanol?

The InChIKey is ZVEDRXYSZGQAQX-OAKTXRMJSA-N. The full InChI is InChI=1S/C40H52N8O4.CH4O/c1-24(2)32(22-49)36-19-37(46-52-36)51-23-26-8-10-29(11-9-26)47-15-12-27(13-16-47)28-20-43-40(44-21-28)48-17-14-34-38(25(48)3)31(39(42)45-34)18-33(41)30-6-4-5-7-35(30)50;1-2/h4-7,18-22,24-27,29,32,45,50H,8-17,23,41-42H2,1-3H3;2H,1H3/b33-18-;.

What are the key properties of 2-[3-[[4-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanal;methanol?

2-[3-[[4-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanal;methanol has a molecular weight of 740.95 g/mol, XLogP of 6.03, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanal;methanol is sourced from PubChem (CID 166459112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).