propan-2-yl 5-fluoro-6-[[(3R)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-4-carboxylate

C22H25FN6O4 — CID 134587603

IUPACpropan-2-yl 5-fluoro-6-[[(3R)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-4-carboxylate
SMILESCC(C)OC(=O)c1nc(-c2cnn3ccccc23)nc(N[C@@H]2CCCN(C(=O)CO)C2)c1F
InChIInChI=1S/C22H25FN6O4/c1-13(2)33-22(32)19-18(23)21(25-14-6-5-8-28(11-14)17(31)12-30)27-20(26-19)15-10-24-29-9-4-3-7-16(15)29/h3-4,7,9-10,13-14,30H,5-6,8,11-12H2,1-2H3,(H,25,26,27)/t14-/m1/s1
InChIKeyCSGMUUVBJKKXAZ-CQSZACIVSA-N
MW456.48 g/mol
LogP1.89
Rot. Bonds6

About propan-2-yl 5-fluoro-6-[[(3R)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-4-carboxylate

propan-2-yl 5-fluoro-6-[[(3R)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-4-carboxylate (PubChem CID 134587603) has the molecular formula C22H25FN6O4 and a molecular weight of 456.48 g/mol. Its IUPAC name is propan-2-yl 5-fluoro-6-[[(3R)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-fluoro-6-[[(3R)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-4-carboxylate
PubChem CID134587603
Molecular FormulaC22H25FN6O4
Molecular Weight456.48 g/mol
Exact Mass456.19
IUPAC Namepropan-2-yl 5-fluoro-6-[[(3R)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-4-carboxylate
SMILESCC(C)OC(=O)c1nc(-c2cnn3ccccc23)nc(N[C@@H]2CCCN(C(=O)CO)C2)c1F
InChIInChI=1S/C22H25FN6O4/c1-13(2)33-22(32)19-18(23)21(25-14-6-5-8-28(11-14)17(31)12-30)27-20(26-19)15-10-24-29-9-4-3-7-16(15)29/h3-4,7,9-10,13-14,30H,5-6,8,11-12H2,1-2H3,(H,25,26,27)/t14-/m1/s1
InChIKeyCSGMUUVBJKKXAZ-CQSZACIVSA-N
XLogP1.89
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-fluoro-6-[[(3R)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-4-carboxylate?
The IUPAC name of propan-2-yl 5-fluoro-6-[[(3R)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-4-carboxylate (CID 134587603) is propan-2-yl 5-fluoro-6-[[(3R)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-4-carboxylate.
What is the SMILES notation for propan-2-yl 5-fluoro-6-[[(3R)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-4-carboxylate?
The canonical SMILES for propan-2-yl 5-fluoro-6-[[(3R)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-4-carboxylate is CC(C)OC(=O)c1nc(-c2cnn3ccccc23)nc(N[C@@H]2CCCN(C(=O)CO)C2)c1F.
What is the InChIKey of propan-2-yl 5-fluoro-6-[[(3R)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-4-carboxylate?
The InChIKey is CSGMUUVBJKKXAZ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25FN6O4/c1-13(2)33-22(32)19-18(23)21(25-14-6-5-8-28(11-14)17(31)12-30)27-20(26-19)15-10-24-29-9-4-3-7-16(15)29/h3-4,7,9-10,13-14,30H,5-6,8,11-12H2,1-2H3,(H,25,26,27)/t14-/m1/s1.
What are the key properties of propan-2-yl 5-fluoro-6-[[(3R)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-4-carboxylate?
propan-2-yl 5-fluoro-6-[[(3R)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-4-carboxylate has a molecular weight of 456.48 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-fluoro-6-[[(3R)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 134587603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).