(1S,5R)-1-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C21H26N8O3 — CID 118436312

IUPAC(1S,5R)-1-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]13C[C@@H]1CN(C(=O)O)C3)CC2
InChIInChI=1S/C21H26N8O3/c1-12-10-32-5-4-28(12)19-25-16(13-7-23-18(22)24-8-13)15-2-3-29(17(15)26-19)21-6-14(21)9-27(11-21)20(30)31/h7-8,12,14H,2-6,9-11H2,1H3,(H,30,31)(H2,22,23,24)/t12-,14+,21+/m0/s1
InChIKeyNGQGBZCAFHZUGJ-DEOKDLAOSA-N
MW438.49 g/mol
LogP0.86
Rot. Bonds3

About (1S,5R)-1-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1S,5R)-1-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 118436312) has the molecular formula C21H26N8O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is (1S,5R)-1-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-1-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID118436312
Molecular FormulaC21H26N8O3
Molecular Weight438.49 g/mol
Exact Mass438.21
IUPAC Name(1S,5R)-1-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]13C[C@@H]1CN(C(=O)O)C3)CC2
InChIInChI=1S/C21H26N8O3/c1-12-10-32-5-4-28(12)19-25-16(13-7-23-18(22)24-8-13)15-2-3-29(17(15)26-19)21-6-14(21)9-27(11-21)20(30)31/h7-8,12,14H,2-6,9-11H2,1H3,(H,30,31)(H2,22,23,24)/t12-,14+,21+/m0/s1
InChIKeyNGQGBZCAFHZUGJ-DEOKDLAOSA-N
XLogP0.86
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1S,5R)-1-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid with MolForge

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Related Compounds

5-[7-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine;hydrochloride
CID 118436070
1-[3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylazetidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 118436091
5-[7-(3-methyl-1-methylsulfonylazetidin-3-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 123546027
(2S)-2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]propan-1-one;hydrochloride
CID 118436194
1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 118436693
3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylazetidine-1-sulfonamide
CID 118444402
(2R)-2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]butan-1-one;hydrochloride
CID 118436028
(2S)-2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one;hydrochloride
CID 118436448
2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-hydroxy-2-methylpropan-1-one;hydrochloride
CID 118436158
5-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118436178
tert-butyl 3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
CID 123212695
5-[2-(3-methylmorpholin-4-yl)-7-(3-methylpyrrolidin-3-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 123527783

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1S,5R)-1-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 118436312) is (1S,5R)-1-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1S,5R)-1-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1S,5R)-1-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]13C[C@@H]1CN(C(=O)O)C3)CC2.
What is the InChIKey of (1S,5R)-1-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is NGQGBZCAFHZUGJ-DEOKDLAOSA-N. The full InChI is InChI=1S/C21H26N8O3/c1-12-10-32-5-4-28(12)19-25-16(13-7-23-18(22)24-8-13)15-2-3-29(17(15)26-19)21-6-14(21)9-27(11-21)20(30)31/h7-8,12,14H,2-6,9-11H2,1H3,(H,30,31)(H2,22,23,24)/t12-,14+,21+/m0/s1.
What are the key properties of (1S,5R)-1-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1S,5R)-1-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 438.49 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 (1S,5R)-1-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 118436312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).