(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

C21H24FN7O2 — CID 67256744

IUPAC(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1cc(NC2CCCNC2)nc(-c2cnc3ccc(F)cn23)n1
InChIInChI=1S/C21H24FN7O2/c22-13-5-6-18-24-11-16(29(18)12-13)20-26-17(25-14-3-1-7-23-10-14)9-19(27-20)28-8-2-4-15(28)21(30)31/h5-6,9,11-12,14-15,23H,1-4,7-8,10H2,(H,30,31)(H,25,26,27)/t14?,15-/m0/s1
InChIKeyREYFHGGBHLIXQS-LOACHALJSA-N
MW425.47 g/mol
LogP2.15
Rot. Bonds5

About (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 67256744) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID67256744
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Name(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1cc(NC2CCCNC2)nc(-c2cnc3ccc(F)cn23)n1
InChIInChI=1S/C21H24FN7O2/c22-13-5-6-18-24-11-16(29(18)12-13)20-26-17(25-14-3-1-7-23-10-14)9-19(27-20)28-8-2-4-15(28)21(30)31/h5-6,9,11-12,14-15,23H,1-4,7-8,10H2,(H,30,31)(H,25,26,27)/t14?,15-/m0/s1
InChIKeyREYFHGGBHLIXQS-LOACHALJSA-N
XLogP2.15
TPSA107.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 67256744) is (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1c1cc(NC2CCCNC2)nc(-c2cnc3ccc(F)cn23)n1.
What is the InChIKey of (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is REYFHGGBHLIXQS-LOACHALJSA-N. The full InChI is InChI=1S/C21H24FN7O2/c22-13-5-6-18-24-11-16(29(18)12-13)20-26-17(25-14-3-1-7-23-10-14)9-19(27-20)28-8-2-4-15(28)21(30)31/h5-6,9,11-12,14-15,23H,1-4,7-8,10H2,(H,30,31)(H,25,26,27)/t14?,15-/m0/s1.
What are the key properties of (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 425.47 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67256744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).