2-[3-[4-[2-[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]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanal;ethane;methanol

C43H63N9O4 — CID 170613450

About 2-[3-[4-[2-[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]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanal;ethane;methanol

2-[3-[4-[2-[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]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanal;ethane;methanol (PubChem CID 170613450) has the molecular formula C43H63N9O4 and a molecular weight of 770.04 g/mol. Its IUPAC name is 2-[3-[4-[2-[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]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanal;ethane;methanol.

Molecular Properties

• Compound Name: 2-[3-[4-[2-[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]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanal;ethane;methanol
• PubChem CID: 170613450
• Molecular Formula: C43H63N9O4
• Molecular Weight: 770.04 g/mol
• Exact Mass: 769.50
• IUPAC Name: 2-[3-[4-[2-[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]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanal;ethane;methanol
• SMILES: CC.CC(C)C(C=O)c1cc(N2CCC(CCN3CCC(c4cnc(N5CCc6[nH]c(N)c(/C=C(\N)c7ccccc7O)c6C5C)nc4)CC3)CC2)no1.CO
• InChI: InChI=1S/C40H53N9O3.C2H6.CH4O/c1-25(2)32(24-50)36-21-37(46-52-36)48-17-9-27(10-18-48)8-14-47-15-11-28(12-16-47)29-22-43-40(44-23-29)49-19-13-34-38(26(49)3)31(39(42)45-34)20-33(41)30-6-4-5-7-35(30)51;2*1-2/h4-7,20-28,32,45,51H,8-19,41-42H2,1-3H3;1-2H3;2H,1H3/b33-20-
• InChIKey: CCRBFUTVOVVAQB-QZTHXMKXSA-N
• XLogP: 6.72
• TPSA: 186.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.04
LogP ≤ 5	6.72
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-[2-[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]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanal;ethane;methanol?

The IUPAC name of 2-[3-[4-[2-[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]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanal;ethane;methanol (CID 170613450) is 2-[3-[4-[2-[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]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanal;ethane;methanol.

What is the SMILES notation for 2-[3-[4-[2-[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]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanal;ethane;methanol?

The canonical SMILES for 2-[3-[4-[2-[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]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanal;ethane;methanol is CC.CC(C)C(C=O)c1cc(N2CCC(CCN3CCC(c4cnc(N5CCc6[nH]c(N)c(/C=C(\N)c7ccccc7O)c6C5C)nc4)CC3)CC2)no1.CO.

What is the InChIKey of 2-[3-[4-[2-[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]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanal;ethane;methanol?

The InChIKey is CCRBFUTVOVVAQB-QZTHXMKXSA-N. The full InChI is InChI=1S/C40H53N9O3.C2H6.CH4O/c1-25(2)32(24-50)36-21-37(46-52-36)48-17-9-27(10-18-48)8-14-47-15-11-28(12-16-47)29-22-43-40(44-23-29)49-19-13-34-38(26(49)3)31(39(42)45-34)20-33(41)30-6-4-5-7-35(30)51;2*1-2/h4-7,20-28,32,45,51H,8-19,41-42H2,1-3H3;1-2H3;2H,1H3/b33-20-;;.

What are the key properties of 2-[3-[4-[2-[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]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanal;ethane;methanol?

2-[3-[4-[2-[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]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanal;ethane;methanol has a molecular weight of 770.04 g/mol, XLogP of 6.72, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-[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]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanal;ethane;methanol is sourced from PubChem (CID 170613450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).