5-[2-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile

C20H22N8O2 — CID 78322874

IUPAC5-[2-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C[C@@H](O)CO)c3)n2)cnc1N1CCCC1
InChIInChI=1S/C20H22N8O2/c21-8-14-7-15(9-23-19(14)27-5-1-2-6-27)18-3-4-22-20(26-18)25-16-10-24-28(11-16)12-17(30)13-29/h3-4,7,9-11,17,29-30H,1-2,5-6,12-13H2,(H,22,25,26)/t17-/m1/s1
InChIKeyAEGHJSIDRASQIE-QGZVFWFLSA-N
MW406.45 g/mol
LogP1.30
Rot. Bonds7

About 5-[2-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile

5-[2-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile (PubChem CID 78322874) has the molecular formula C20H22N8O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 5-[2-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
PubChem CID78322874
Molecular FormulaC20H22N8O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name5-[2-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C[C@@H](O)CO)c3)n2)cnc1N1CCCC1
InChIInChI=1S/C20H22N8O2/c21-8-14-7-15(9-23-19(14)27-5-1-2-6-27)18-3-4-22-20(26-18)25-16-10-24-28(11-16)12-17(30)13-29/h3-4,7,9-11,17,29-30H,1-2,5-6,12-13H2,(H,22,25,26)/t17-/m1/s1
InChIKeyAEGHJSIDRASQIE-QGZVFWFLSA-N
XLogP1.30
TPSA136.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile?
The IUPAC name of 5-[2-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile (CID 78322874) is 5-[2-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile?
The canonical SMILES for 5-[2-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(C[C@@H](O)CO)c3)n2)cnc1N1CCCC1.
What is the InChIKey of 5-[2-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile?
The InChIKey is AEGHJSIDRASQIE-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N8O2/c21-8-14-7-15(9-23-19(14)27-5-1-2-6-27)18-3-4-22-20(26-18)25-16-10-24-28(11-16)12-17(30)13-29/h3-4,7,9-11,17,29-30H,1-2,5-6,12-13H2,(H,22,25,26)/t17-/m1/s1.
What are the key properties of 5-[2-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile?
5-[2-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile has a molecular weight of 406.45 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 78322874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).