[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylpyrazol-1-yl]piperidin-1-yl] 2,2-dimethylpropanoate

C26H30N6O3 — CID 174629034

IUPAC[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylpyrazol-1-yl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCc1c(-c2cnc(N)c(-c3nc4ccccc4o3)c2)cnn1C1CCN(OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C26H30N6O3/c1-16-20(15-29-32(16)18-9-11-31(12-10-18)35-25(33)26(2,3)4)17-13-19(23(27)28-14-17)24-30-21-7-5-6-8-22(21)34-24/h5-8,13-15,18H,9-12H2,1-4H3,(H2,27,28)
InChIKeyXBBVJFVABZODND-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.79
Rot. Bonds4

About [4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylpyrazol-1-yl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylpyrazol-1-yl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174629034) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is [4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylpyrazol-1-yl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylpyrazol-1-yl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174629034
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylpyrazol-1-yl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCc1c(-c2cnc(N)c(-c3nc4ccccc4o3)c2)cnn1C1CCN(OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C26H30N6O3/c1-16-20(15-29-32(16)18-9-11-31(12-10-18)35-25(33)26(2,3)4)17-13-19(23(27)28-14-17)24-30-21-7-5-6-8-22(21)34-24/h5-8,13-15,18H,9-12H2,1-4H3,(H2,27,28)
InChIKeyXBBVJFVABZODND-UHFFFAOYSA-N
XLogP4.79
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylpyrazol-1-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylpyrazol-1-yl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174629034) is [4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylpyrazol-1-yl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylpyrazol-1-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylpyrazol-1-yl]piperidin-1-yl] 2,2-dimethylpropanoate is Cc1c(-c2cnc(N)c(-c3nc4ccccc4o3)c2)cnn1C1CCN(OC(=O)C(C)(C)C)CC1.
What is the InChIKey of [4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylpyrazol-1-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is XBBVJFVABZODND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-16-20(15-29-32(16)18-9-11-31(12-10-18)35-25(33)26(2,3)4)17-13-19(23(27)28-14-17)24-30-21-7-5-6-8-22(21)34-24/h5-8,13-15,18H,9-12H2,1-4H3,(H2,27,28).
What are the key properties of [4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylpyrazol-1-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylpyrazol-1-yl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 474.57 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylpyrazol-1-yl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174629034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).