2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]acetamide

C20H25N7O3 — CID 86764268

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]acetamide
SMILESC[C@H]1CNCCN1c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H25N7O3/c1-13-10-21-8-9-27(13)15-6-4-14(5-7-15)23-16(28)11-26-12-22-18-17(26)19(29)25(3)20(30)24(18)2/h4-7,12-13,21H,8-11H2,1-3H3,(H,23,28)/t13-/m0/s1
InChIKeyWDWPEJMMKZVCNS-ZDUSSCGKSA-N
MW411.47 g/mol
LogP-0.13
Rot. Bonds4

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]acetamide (PubChem CID 86764268) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]acetamide
PubChem CID86764268
Molecular FormulaC20H25N7O3
Molecular Weight411.47 g/mol
Exact Mass411.20
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]acetamide
SMILESC[C@H]1CNCCN1c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H25N7O3/c1-13-10-21-8-9-27(13)15-6-4-14(5-7-15)23-16(28)11-26-12-22-18-17(26)19(29)25(3)20(30)24(18)2/h4-7,12-13,21H,8-11H2,1-3H3,(H,23,28)/t13-/m0/s1
InChIKeyWDWPEJMMKZVCNS-ZDUSSCGKSA-N
XLogP-0.13
TPSA106.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]acetamide (CID 86764268) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]acetamide is C[C@H]1CNCCN1c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]acetamide?
The InChIKey is WDWPEJMMKZVCNS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-13-10-21-8-9-27(13)15-6-4-14(5-7-15)23-16(28)11-26-12-22-18-17(26)19(29)25(3)20(30)24(18)2/h4-7,12-13,21H,8-11H2,1-3H3,(H,23,28)/t13-/m0/s1.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]acetamide has a molecular weight of 411.47 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 86764268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).