1-[(1R)-1-phenylethyl]-3-[3-(2-piperidin-2-ylethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C22H28N6O2 — CID 118365279

IUPAC1-[(1R)-1-phenylethyl]-3-[3-(2-piperidin-2-ylethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(OCCC3CCCCN3)c2cn1)c1ccccc1
InChIInChI=1S/C22H28N6O2/c1-15(16-7-3-2-4-8-16)25-22(29)26-20-13-19-18(14-24-20)21(28-27-19)30-12-10-17-9-5-6-11-23-17/h2-4,7-8,13-15,17,23H,5-6,9-12H2,1H3,(H,27,28)(H2,24,25,26,29)/t15-,17?/m1/s1
InChIKeyXUFLMNWCKCZLIO-LDCVWXEPSA-N
MW408.51 g/mol
LogP3.75
Rot. Bonds7

About 1-[(1R)-1-phenylethyl]-3-[3-(2-piperidin-2-ylethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(1R)-1-phenylethyl]-3-[3-(2-piperidin-2-ylethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118365279) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[(1R)-1-phenylethyl]-3-[3-(2-piperidin-2-ylethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-phenylethyl]-3-[3-(2-piperidin-2-ylethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID118365279
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name1-[(1R)-1-phenylethyl]-3-[3-(2-piperidin-2-ylethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(OCCC3CCCCN3)c2cn1)c1ccccc1
InChIInChI=1S/C22H28N6O2/c1-15(16-7-3-2-4-8-16)25-22(29)26-20-13-19-18(14-24-20)21(28-27-19)30-12-10-17-9-5-6-11-23-17/h2-4,7-8,13-15,17,23H,5-6,9-12H2,1H3,(H,27,28)(H2,24,25,26,29)/t15-,17?/m1/s1
InChIKeyXUFLMNWCKCZLIO-LDCVWXEPSA-N
XLogP3.75
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-phenylethyl]-3-[3-(2-piperidin-2-ylethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(1R)-1-phenylethyl]-3-[3-(2-piperidin-2-ylethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 118365279) is 1-[(1R)-1-phenylethyl]-3-[3-(2-piperidin-2-ylethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(1R)-1-phenylethyl]-3-[3-(2-piperidin-2-ylethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(1R)-1-phenylethyl]-3-[3-(2-piperidin-2-ylethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is C[C@@H](NC(=O)Nc1cc2[nH]nc(OCCC3CCCCN3)c2cn1)c1ccccc1.
What is the InChIKey of 1-[(1R)-1-phenylethyl]-3-[3-(2-piperidin-2-ylethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is XUFLMNWCKCZLIO-LDCVWXEPSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-15(16-7-3-2-4-8-16)25-22(29)26-20-13-19-18(14-24-20)21(28-27-19)30-12-10-17-9-5-6-11-23-17/h2-4,7-8,13-15,17,23H,5-6,9-12H2,1H3,(H,27,28)(H2,24,25,26,29)/t15-,17?/m1/s1.
What are the key properties of 1-[(1R)-1-phenylethyl]-3-[3-(2-piperidin-2-ylethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(1R)-1-phenylethyl]-3-[3-(2-piperidin-2-ylethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 408.51 g/mol, XLogP of 3.75, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-phenylethyl]-3-[3-(2-piperidin-2-ylethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 118365279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).