4-[(1R,2S)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]-N-prop-2-enylpiperazine-1-carboxamide

C30H33N11O — CID 135930399

IUPAC4-[(1R,2S)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]-N-prop-2-enylpiperazine-1-carboxamide
SMILES[H]/N=c1\ncn(Cc2cn([C@@H](c3ccccc3)[C@@H](c3ccccc3)N3CCN(C(=O)NCC=C)CC3)nn2)c2nc[nH]c12
InChIInChI=1S/C30H33N11O/c1-2-13-32-30(42)39-16-14-38(15-17-39)26(22-9-5-3-6-10-22)27(23-11-7-4-8-12-23)41-19-24(36-37-41)18-40-21-35-28(31)25-29(40)34-20-33-25/h2-12,19-21,26-27,31H,1,13-18H2,(H,32,42)(H,33,34)/b31-28-/t26-,27+/m1/s1
InChIKeyMIEYDGSXMGAGNP-WPMVGOQHSA-N
MW563.67 g/mol
LogP2.72
Rot. Bonds9

About 4-[(1R,2S)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]-N-prop-2-enylpiperazine-1-carboxamide

4-[(1R,2S)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]-N-prop-2-enylpiperazine-1-carboxamide (PubChem CID 135930399) has the molecular formula C30H33N11O and a molecular weight of 563.67 g/mol. Its IUPAC name is 4-[(1R,2S)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]-N-prop-2-enylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(1R,2S)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]-N-prop-2-enylpiperazine-1-carboxamide
PubChem CID135930399
Molecular FormulaC30H33N11O
Molecular Weight563.67 g/mol
Exact Mass563.29
IUPAC Name4-[(1R,2S)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]-N-prop-2-enylpiperazine-1-carboxamide
SMILES[H]/N=c1\ncn(Cc2cn([C@@H](c3ccccc3)[C@@H](c3ccccc3)N3CCN(C(=O)NCC=C)CC3)nn2)c2nc[nH]c12
InChIInChI=1S/C30H33N11O/c1-2-13-32-30(42)39-16-14-38(15-17-39)26(22-9-5-3-6-10-22)27(23-11-7-4-8-12-23)41-19-24(36-37-41)18-40-21-35-28(31)25-29(40)34-20-33-25/h2-12,19-21,26-27,31H,1,13-18H2,(H,32,42)(H,33,34)/b31-28-/t26-,27+/m1/s1
InChIKeyMIEYDGSXMGAGNP-WPMVGOQHSA-N
XLogP2.72
TPSA136.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.67
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]-N-prop-2-enylpiperazine-1-carboxamide?
The IUPAC name of 4-[(1R,2S)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]-N-prop-2-enylpiperazine-1-carboxamide (CID 135930399) is 4-[(1R,2S)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]-N-prop-2-enylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(1R,2S)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]-N-prop-2-enylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(1R,2S)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]-N-prop-2-enylpiperazine-1-carboxamide is [H]/N=c1\ncn(Cc2cn([C@@H](c3ccccc3)[C@@H](c3ccccc3)N3CCN(C(=O)NCC=C)CC3)nn2)c2nc[nH]c12.
What is the InChIKey of 4-[(1R,2S)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]-N-prop-2-enylpiperazine-1-carboxamide?
The InChIKey is MIEYDGSXMGAGNP-WPMVGOQHSA-N. The full InChI is InChI=1S/C30H33N11O/c1-2-13-32-30(42)39-16-14-38(15-17-39)26(22-9-5-3-6-10-22)27(23-11-7-4-8-12-23)41-19-24(36-37-41)18-40-21-35-28(31)25-29(40)34-20-33-25/h2-12,19-21,26-27,31H,1,13-18H2,(H,32,42)(H,33,34)/b31-28-/t26-,27+/m1/s1.
What are the key properties of 4-[(1R,2S)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]-N-prop-2-enylpiperazine-1-carboxamide?
4-[(1R,2S)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]-N-prop-2-enylpiperazine-1-carboxamide has a molecular weight of 563.67 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]-N-prop-2-enylpiperazine-1-carboxamide is sourced from PubChem (CID 135930399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).