(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide

C26H26N8O4 — CID 118961201

IUPAC(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4cnc(C)c(C)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C26H26N8O4/c1-14-9-18(11-27-16(14)3)20-7-6-8-21(29-20)30-24(35)17(4)34-13-28-23-22(34)25(36)33(26(37)32(23)5)12-19-10-15(2)38-31-19/h6-11,13,17H,12H2,1-5H3,(H,29,30,35)/t17-/m0/s1
InChIKeyZJABEFARNCXQDZ-KRWDZBQOSA-N
MW514.55 g/mol
LogP2.51
Rot. Bonds6

About (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide

(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide (PubChem CID 118961201) has the molecular formula C26H26N8O4 and a molecular weight of 514.55 g/mol. Its IUPAC name is (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
PubChem CID118961201
Molecular FormulaC26H26N8O4
Molecular Weight514.55 g/mol
Exact Mass514.21
IUPAC Name(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4cnc(C)c(C)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C26H26N8O4/c1-14-9-18(11-27-16(14)3)20-7-6-8-21(29-20)30-24(35)17(4)34-13-28-23-22(34)25(36)33(26(37)32(23)5)12-19-10-15(2)38-31-19/h6-11,13,17H,12H2,1-5H3,(H,29,30,35)/t17-/m0/s1
InChIKeyZJABEFARNCXQDZ-KRWDZBQOSA-N
XLogP2.51
TPSA142.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
The IUPAC name of (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide (CID 118961201) is (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide is Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4cnc(C)c(C)c4)n3)n(C)c2=O)no1.
What is the InChIKey of (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
The InChIKey is ZJABEFARNCXQDZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H26N8O4/c1-14-9-18(11-27-16(14)3)20-7-6-8-21(29-20)30-24(35)17(4)34-13-28-23-22(34)25(36)33(26(37)32(23)5)12-19-10-15(2)38-31-19/h6-11,13,17H,12H2,1-5H3,(H,29,30,35)/t17-/m0/s1.
What are the key properties of (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide has a molecular weight of 514.55 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide is sourced from PubChem (CID 118961201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).