1-[4-(diethylamino)-6-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid

C21H26N6O2 — CID 56655484

IUPAC1-[4-(diethylamino)-6-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCCN(CC)c1nc(-n2cc(C(=O)O)cn2)nc2ccc(N3CCCCC3)cc12
InChIInChI=1S/C21H26N6O2/c1-3-25(4-2)19-17-12-16(26-10-6-5-7-11-26)8-9-18(17)23-21(24-19)27-14-15(13-22-27)20(28)29/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,28,29)
InChIKeyJQQIOMXYVVNUEH-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.35
Rot. Bonds6

About 1-[4-(diethylamino)-6-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid

1-[4-(diethylamino)-6-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 56655484) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[4-(diethylamino)-6-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(diethylamino)-6-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID56655484
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name1-[4-(diethylamino)-6-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCCN(CC)c1nc(-n2cc(C(=O)O)cn2)nc2ccc(N3CCCCC3)cc12
InChIInChI=1S/C21H26N6O2/c1-3-25(4-2)19-17-12-16(26-10-6-5-7-11-26)8-9-18(17)23-21(24-19)27-14-15(13-22-27)20(28)29/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,28,29)
InChIKeyJQQIOMXYVVNUEH-UHFFFAOYSA-N
XLogP3.35
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US10246442, Example 31
CID 56656094
3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid
CID 127036632
US10246442, Example 96
CID 56655627
US10246442, Example 22
CID 56656021
US10246442, Example 25
CID 56656090
US10246442, Example 26
CID 56656091
US10246442, Example 27
CID 56656092
US10246442, Example 28
CID 56656093
US10246442, Example 32
CID 56656160
US10246442, Example 33
CID 56656161
US10246442, Example 34
CID 56656162
US10246442, Example 36
CID 56656163

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)-6-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(diethylamino)-6-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid (CID 56655484) is 1-[4-(diethylamino)-6-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(diethylamino)-6-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(diethylamino)-6-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid is CCN(CC)c1nc(-n2cc(C(=O)O)cn2)nc2ccc(N3CCCCC3)cc12.
What is the InChIKey of 1-[4-(diethylamino)-6-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is JQQIOMXYVVNUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-3-25(4-2)19-17-12-16(26-10-6-5-7-11-26)8-9-18(17)23-21(24-19)27-14-15(13-22-27)20(28)29/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,28,29).
What are the key properties of 1-[4-(diethylamino)-6-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[4-(diethylamino)-6-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 394.48 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)-6-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 56655484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).