(Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile

C30H32N8O3 — CID 122511424

IUPAC(Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile
SMILESCNC(C)(C)/C=C(/C#N)C(=O)N1CCC[C@H]1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C30H32N8O3/c1-30(2,33-3)16-20(17-31)28(39)36-15-7-8-22(36)18-37-27-25(26(32)34-19-35-27)38(29(37)40)21-11-13-24(14-12-21)41-23-9-5-4-6-10-23/h4-6,9-14,16,19,22,33H,7-8,15,18H2,1-3H3,(H2,32,34,35)/b20-16-/t22-/m0/s1
InChIKeySMGIGGLVHWPIHJ-YEMUAQJGSA-N
MW552.64 g/mol
LogP3.40
Rot. Bonds8

About (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile

(Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile (PubChem CID 122511424) has the molecular formula C30H32N8O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile
PubChem CID122511424
Molecular FormulaC30H32N8O3
Molecular Weight552.64 g/mol
Exact Mass552.26
IUPAC Name(Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile
SMILESCNC(C)(C)/C=C(/C#N)C(=O)N1CCC[C@H]1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C30H32N8O3/c1-30(2,33-3)16-20(17-31)28(39)36-15-7-8-22(36)18-37-27-25(26(32)34-19-35-27)38(29(37)40)21-11-13-24(14-12-21)41-23-9-5-4-6-10-23/h4-6,9-14,16,19,22,33H,7-8,15,18H2,1-3H3,(H2,32,34,35)/b20-16-/t22-/m0/s1
InChIKeySMGIGGLVHWPIHJ-YEMUAQJGSA-N
XLogP3.40
TPSA144.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile?
The IUPAC name of (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile (CID 122511424) is (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile.
What is the SMILES notation for (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile?
The canonical SMILES for (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile is CNC(C)(C)/C=C(/C#N)C(=O)N1CCC[C@H]1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.
What is the InChIKey of (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile?
The InChIKey is SMGIGGLVHWPIHJ-YEMUAQJGSA-N. The full InChI is InChI=1S/C30H32N8O3/c1-30(2,33-3)16-20(17-31)28(39)36-15-7-8-22(36)18-37-27-25(26(32)34-19-35-27)38(29(37)40)21-11-13-24(14-12-21)41-23-9-5-4-6-10-23/h4-6,9-14,16,19,22,33H,7-8,15,18H2,1-3H3,(H2,32,34,35)/b20-16-/t22-/m0/s1.
What are the key properties of (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile?
(Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile has a molecular weight of 552.64 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile is sourced from PubChem (CID 122511424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).