5-chloro-2-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol

C20H23ClN4O2 — CID 170156057

IUPAC5-chloro-2-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol
SMILESCCN1CCC[C@@H](Nc2nc3nc(-c4c(C)cc(Cl)cc4O)ccc3o2)C1
InChIInChI=1S/C20H23ClN4O2/c1-3-25-8-4-5-14(11-25)22-20-24-19-17(27-20)7-6-15(23-19)18-12(2)9-13(21)10-16(18)26/h6-7,9-10,14,26H,3-5,8,11H2,1-2H3,(H,22,23,24)/t14-/m1/s1
InChIKeyKFARYYOHBACYLM-CQSZACIVSA-N
MW386.88 g/mol
LogP4.45
Rot. Bonds4

About 5-chloro-2-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol

5-chloro-2-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol (PubChem CID 170156057) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is 5-chloro-2-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol.

Molecular Properties

Compound Name5-chloro-2-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol
PubChem CID170156057
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name5-chloro-2-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol
SMILESCCN1CCC[C@@H](Nc2nc3nc(-c4c(C)cc(Cl)cc4O)ccc3o2)C1
InChIInChI=1S/C20H23ClN4O2/c1-3-25-8-4-5-14(11-25)22-20-24-19-17(27-20)7-6-15(23-19)18-12(2)9-13(21)10-16(18)26/h6-7,9-10,14,26H,3-5,8,11H2,1-2H3,(H,22,23,24)/t14-/m1/s1
InChIKeyKFARYYOHBACYLM-CQSZACIVSA-N
XLogP4.45
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol?
The IUPAC name of 5-chloro-2-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol (CID 170156057) is 5-chloro-2-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol.
What is the SMILES notation for 5-chloro-2-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol?
The canonical SMILES for 5-chloro-2-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol is CCN1CCC[C@@H](Nc2nc3nc(-c4c(C)cc(Cl)cc4O)ccc3o2)C1.
What is the InChIKey of 5-chloro-2-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol?
The InChIKey is KFARYYOHBACYLM-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c1-3-25-8-4-5-14(11-25)22-20-24-19-17(27-20)7-6-15(23-19)18-12(2)9-13(21)10-16(18)26/h6-7,9-10,14,26H,3-5,8,11H2,1-2H3,(H,22,23,24)/t14-/m1/s1.
What are the key properties of 5-chloro-2-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol?
5-chloro-2-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol has a molecular weight of 386.88 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol is sourced from PubChem (CID 170156057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).