4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(7H-purin-6-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide

C21H26N8O4 — CID 45487341

IUPAC4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(7H-purin-6-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide
SMILESCNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3ncnc4nc[nH]c34)C[C@H]2C)cn1
InChIInChI=1S/C21H26N8O4/c1-12-9-28(19-17-18(25-10-24-17)26-11-27-19)5-6-29(12)21(31)13(2)33-16-8-23-14(20(30)22-3)7-15(16)32-4/h7-8,10-13H,5-6,9H2,1-4H3,(H,22,30)(H,24,25,26,27)/t12-,13+/m1/s1
InChIKeyQECHPDWVPLGWDK-OLZOCXBDSA-N
MW454.49 g/mol
LogP0.62
Rot. Bonds6

About 4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(7H-purin-6-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide

4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(7H-purin-6-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide (PubChem CID 45487341) has the molecular formula C21H26N8O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(7H-purin-6-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide.

Molecular Properties

Compound Name4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(7H-purin-6-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide
PubChem CID45487341
Molecular FormulaC21H26N8O4
Molecular Weight454.49 g/mol
Exact Mass454.21
IUPAC Name4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(7H-purin-6-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide
SMILESCNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3ncnc4nc[nH]c34)C[C@H]2C)cn1
InChIInChI=1S/C21H26N8O4/c1-12-9-28(19-17-18(25-10-24-17)26-11-27-19)5-6-29(12)21(31)13(2)33-16-8-23-14(20(30)22-3)7-15(16)32-4/h7-8,10-13H,5-6,9H2,1-4H3,(H,22,30)(H,24,25,26,27)/t12-,13+/m1/s1
InChIKeyQECHPDWVPLGWDK-OLZOCXBDSA-N
XLogP0.62
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(7H-purin-6-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide?
The IUPAC name of 4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(7H-purin-6-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide (CID 45487341) is 4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(7H-purin-6-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide.
What is the SMILES notation for 4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(7H-purin-6-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide?
The canonical SMILES for 4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(7H-purin-6-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide is CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3ncnc4nc[nH]c34)C[C@H]2C)cn1.
What is the InChIKey of 4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(7H-purin-6-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide?
The InChIKey is QECHPDWVPLGWDK-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H26N8O4/c1-12-9-28(19-17-18(25-10-24-17)26-11-27-19)5-6-29(12)21(31)13(2)33-16-8-23-14(20(30)22-3)7-15(16)32-4/h7-8,10-13H,5-6,9H2,1-4H3,(H,22,30)(H,24,25,26,27)/t12-,13+/m1/s1.
What are the key properties of 4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(7H-purin-6-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide?
4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(7H-purin-6-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide has a molecular weight of 454.49 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(7H-purin-6-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 45487341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).