(3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylic acid

C20H26N8O3 — CID 118436239

IUPAC(3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)O)C1
InChIInChI=1S/C20H26N8O3/c1-20(3-5-27(12-20)19(29)30)28-4-2-14-15(13-10-22-17(21)23-11-13)24-18(25-16(14)28)26-6-8-31-9-7-26/h10-11H,2-9,12H2,1H3,(H,29,30)(H2,21,22,23)/t20-/m1/s1
InChIKeyBCEMFTQXHYAJQV-HXUWFJFHSA-N
MW426.48 g/mol
LogP0.86
Rot. Bonds3

About (3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylic acid

(3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylic acid (PubChem CID 118436239) has the molecular formula C20H26N8O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is (3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylic acid
PubChem CID118436239
Molecular FormulaC20H26N8O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC Name(3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)O)C1
InChIInChI=1S/C20H26N8O3/c1-20(3-5-27(12-20)19(29)30)28-4-2-14-15(13-10-22-17(21)23-11-13)24-18(25-16(14)28)26-6-8-31-9-7-26/h10-11H,2-9,12H2,1H3,(H,29,30)(H2,21,22,23)/t20-/m1/s1
InChIKeyBCEMFTQXHYAJQV-HXUWFJFHSA-N
XLogP0.86
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

1-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]ethanone
CID 118436386
1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 118436453
1-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 123133338
[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-[(2S)-azetidin-2-yl]methanone
CID 118436186
[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-[(1S)-2,2-difluorocyclopropyl]methanone
CID 118436307
1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methoxyethanone
CID 118436362
[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1H-imidazol-2-yl)methanone
CID 118436183
(2R)-2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-fluoropropan-1-one
CID 118436114
[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-[(2S)-1-methylazetidin-2-yl]methanone
CID 118436677
[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(2,2,6,6-tetradeuteriomorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-(1-methylcyclopropyl)methanone
CID 118444419
tert-butyl 2-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-1-carboxylate
CID 118436470
5-[7-[(3S)-3-methylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118436188

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylic acid (CID 118436239) is (3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylic acid is C[C@@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)O)C1.
What is the InChIKey of (3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylic acid?
The InChIKey is BCEMFTQXHYAJQV-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H26N8O3/c1-20(3-5-27(12-20)19(29)30)28-4-2-14-15(13-10-22-17(21)23-11-13)24-18(25-16(14)28)26-6-8-31-9-7-26/h10-11H,2-9,12H2,1H3,(H,29,30)(H2,21,22,23)/t20-/m1/s1.
What are the key properties of (3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylic acid?
(3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylic acid has a molecular weight of 426.48 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118436239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).