2-piperidin-4-yl-N-[7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-2-yl]-1,3-oxazole-4-carboxamide

C21H21N7O2 — CID 138586860

IUPAC2-piperidin-4-yl-N-[7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-2-yl]-1,3-oxazole-4-carboxamide
SMILES[2H]C([2H])([2H])n1cc(-c2ccc3cnc(NC(=O)c4coc(C5CCNCC5)n4)nc3c2)cn1
InChIInChI=1S/C21H21N7O2/c1-28-11-16(10-24-28)14-2-3-15-9-23-21(26-17(15)8-14)27-19(29)18-12-30-20(25-18)13-4-6-22-7-5-13/h2-3,8-13,22H,4-7H2,1H3,(H,23,26,27,29)/i1D3
InChIKeyMBOYFBMOMBEJEE-FIBGUPNXSA-N
MW406.46 g/mol
LogP2.74
Rot. Bonds5

About 2-piperidin-4-yl-N-[7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-2-yl]-1,3-oxazole-4-carboxamide

2-piperidin-4-yl-N-[7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 138586860) has the molecular formula C21H21N7O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-piperidin-4-yl-N-[7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-2-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-piperidin-4-yl-N-[7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-2-yl]-1,3-oxazole-4-carboxamide
PubChem CID138586860
Molecular FormulaC21H21N7O2
Molecular Weight406.46 g/mol
Exact Mass406.19
IUPAC Name2-piperidin-4-yl-N-[7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-2-yl]-1,3-oxazole-4-carboxamide
SMILES[2H]C([2H])([2H])n1cc(-c2ccc3cnc(NC(=O)c4coc(C5CCNCC5)n4)nc3c2)cn1
InChIInChI=1S/C21H21N7O2/c1-28-11-16(10-24-28)14-2-3-15-9-23-21(26-17(15)8-14)27-19(29)18-12-30-20(25-18)13-4-6-22-7-5-13/h2-3,8-13,22H,4-7H2,1H3,(H,23,26,27,29)/i1D3
InChIKeyMBOYFBMOMBEJEE-FIBGUPNXSA-N
XLogP2.74
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-yl-N-[7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-2-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-piperidin-4-yl-N-[7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-2-yl]-1,3-oxazole-4-carboxamide (CID 138586860) is 2-piperidin-4-yl-N-[7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-2-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-piperidin-4-yl-N-[7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-2-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-piperidin-4-yl-N-[7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-2-yl]-1,3-oxazole-4-carboxamide is [2H]C([2H])([2H])n1cc(-c2ccc3cnc(NC(=O)c4coc(C5CCNCC5)n4)nc3c2)cn1.
What is the InChIKey of 2-piperidin-4-yl-N-[7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-2-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is MBOYFBMOMBEJEE-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-28-11-16(10-24-28)14-2-3-15-9-23-21(26-17(15)8-14)27-19(29)18-12-30-20(25-18)13-4-6-22-7-5-13/h2-3,8-13,22H,4-7H2,1H3,(H,23,26,27,29)/i1D3.
What are the key properties of 2-piperidin-4-yl-N-[7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-2-yl]-1,3-oxazole-4-carboxamide?
2-piperidin-4-yl-N-[7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-yl-N-[7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138586860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).