1-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea

C16H23N5O2 — CID 94816028

IUPAC1-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
SMILESCC(C)n1ncc2cc(NC(=O)N[C@@H]3CCCC[C@H]3O)cnc21
InChIInChI=1S/C16H23N5O2/c1-10(2)21-15-11(8-18-21)7-12(9-17-15)19-16(23)20-13-5-3-4-6-14(13)22/h7-10,13-14,22H,3-6H2,1-2H3,(H2,19,20,23)/t13-,14-/m1/s1
InChIKeyITZVNYGNBWRLIH-ZIAGYGMSSA-N
MW317.39 g/mol
LogP2.44
Rot. Bonds3

About 1-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea

1-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea (PubChem CID 94816028) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea.

Molecular Properties

Compound Name1-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
PubChem CID94816028
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name1-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
SMILESCC(C)n1ncc2cc(NC(=O)N[C@@H]3CCCC[C@H]3O)cnc21
InChIInChI=1S/C16H23N5O2/c1-10(2)21-15-11(8-18-21)7-12(9-17-15)19-16(23)20-13-5-3-4-6-14(13)22/h7-10,13-14,22H,3-6H2,1-2H3,(H2,19,20,23)/t13-,14-/m1/s1
InChIKeyITZVNYGNBWRLIH-ZIAGYGMSSA-N
XLogP2.44
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
The IUPAC name of 1-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea (CID 94816028) is 1-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea.
What is the SMILES notation for 1-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
The canonical SMILES for 1-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea is CC(C)n1ncc2cc(NC(=O)N[C@@H]3CCCC[C@H]3O)cnc21.
What is the InChIKey of 1-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
The InChIKey is ITZVNYGNBWRLIH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-10(2)21-15-11(8-18-21)7-12(9-17-15)19-16(23)20-13-5-3-4-6-14(13)22/h7-10,13-14,22H,3-6H2,1-2H3,(H2,19,20,23)/t13-,14-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
1-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea has a molecular weight of 317.39 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea is sourced from PubChem (CID 94816028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).