(3R)-3-[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]pyrrolidine-1-carboxylic acid

C21H24N8O2 — CID 118207702

IUPAC(3R)-3-[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]pyrrolidine-1-carboxylic acid
SMILESCc1nc(N)nc(N[C@@H](C)c2nc3ccn(C)c3cc2[C@H]2CCN(C(=O)O)C2)c1C#N
InChIInChI=1S/C21H24N8O2/c1-11-15(9-22)19(27-20(23)25-11)24-12(2)18-14(13-4-7-29(10-13)21(30)31)8-17-16(26-18)5-6-28(17)3/h5-6,8,12-13H,4,7,10H2,1-3H3,(H,30,31)(H3,23,24,25,27)/t12-,13-/m0/s1
InChIKeyULIQAYXZFGKAFD-STQMWFEESA-N
MW420.48 g/mol
LogP2.77
Rot. Bonds4

About (3R)-3-[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]pyrrolidine-1-carboxylic acid

(3R)-3-[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]pyrrolidine-1-carboxylic acid (PubChem CID 118207702) has the molecular formula C21H24N8O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is (3R)-3-[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]pyrrolidine-1-carboxylic acid
PubChem CID118207702
Molecular FormulaC21H24N8O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name(3R)-3-[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]pyrrolidine-1-carboxylic acid
SMILESCc1nc(N)nc(N[C@@H](C)c2nc3ccn(C)c3cc2[C@H]2CCN(C(=O)O)C2)c1C#N
InChIInChI=1S/C21H24N8O2/c1-11-15(9-22)19(27-20(23)25-11)24-12(2)18-14(13-4-7-29(10-13)21(30)31)8-17-16(26-18)5-6-28(17)3/h5-6,8,12-13H,4,7,10H2,1-3H3,(H,30,31)(H3,23,24,25,27)/t12-,13-/m0/s1
InChIKeyULIQAYXZFGKAFD-STQMWFEESA-N
XLogP2.77
TPSA145.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (3R)-3-[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]pyrrolidine-1-carboxylic acid (CID 118207702) is (3R)-3-[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]pyrrolidine-1-carboxylic acid is Cc1nc(N)nc(N[C@@H](C)c2nc3ccn(C)c3cc2[C@H]2CCN(C(=O)O)C2)c1C#N.
What is the InChIKey of (3R)-3-[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is ULIQAYXZFGKAFD-STQMWFEESA-N. The full InChI is InChI=1S/C21H24N8O2/c1-11-15(9-22)19(27-20(23)25-11)24-12(2)18-14(13-4-7-29(10-13)21(30)31)8-17-16(26-18)5-6-28(17)3/h5-6,8,12-13H,4,7,10H2,1-3H3,(H,30,31)(H3,23,24,25,27)/t12-,13-/m0/s1.
What are the key properties of (3R)-3-[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]pyrrolidine-1-carboxylic acid?
(3R)-3-[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 420.48 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118207702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).