(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-pyridin-2-ylpyrrolidine-2-carboxylic acid

C22H23N9O2 — CID 121483638

IUPAC(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-pyridin-2-ylpyrrolidine-2-carboxylic acid
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3C[C@H](C(=O)O)N(c4ccccn4)C3)ncnc21
InChIInChI=1S/C22H23N9O2/c1-3-30-20(14-9-24-13(2)25-10-14)29-18-19(26-12-27-21(18)30)28-15-8-16(22(32)33)31(11-15)17-6-4-5-7-23-17/h4-7,9-10,12,15-16H,3,8,11H2,1-2H3,(H,32,33)(H,26,27,28)/t15-,16+/m0/s1
InChIKeyUARPUCOAKJRGAT-JKSUJKDBSA-N
MW445.49 g/mol
LogP2.15
Rot. Bonds6

About (2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-pyridin-2-ylpyrrolidine-2-carboxylic acid

(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-pyridin-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 121483638) has the molecular formula C22H23N9O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is (2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-pyridin-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-pyridin-2-ylpyrrolidine-2-carboxylic acid
PubChem CID121483638
Molecular FormulaC22H23N9O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-pyridin-2-ylpyrrolidine-2-carboxylic acid
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3C[C@H](C(=O)O)N(c4ccccn4)C3)ncnc21
InChIInChI=1S/C22H23N9O2/c1-3-30-20(14-9-24-13(2)25-10-14)29-18-19(26-12-27-21(18)30)28-15-8-16(22(32)33)31(11-15)17-6-4-5-7-23-17/h4-7,9-10,12,15-16H,3,8,11H2,1-2H3,(H,32,33)(H,26,27,28)/t15-,16+/m0/s1
InChIKeyUARPUCOAKJRGAT-JKSUJKDBSA-N
XLogP2.15
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-pyridin-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-pyridin-2-ylpyrrolidine-2-carboxylic acid (CID 121483638) is (2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-pyridin-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-pyridin-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-pyridin-2-ylpyrrolidine-2-carboxylic acid is CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3C[C@H](C(=O)O)N(c4ccccn4)C3)ncnc21.
What is the InChIKey of (2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-pyridin-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is UARPUCOAKJRGAT-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H23N9O2/c1-3-30-20(14-9-24-13(2)25-10-14)29-18-19(26-12-27-21(18)30)28-15-8-16(22(32)33)31(11-15)17-6-4-5-7-23-17/h4-7,9-10,12,15-16H,3,8,11H2,1-2H3,(H,32,33)(H,26,27,28)/t15-,16+/m0/s1.
What are the key properties of (2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-pyridin-2-ylpyrrolidine-2-carboxylic acid?
(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-pyridin-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 445.49 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-pyridin-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 121483638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).