[(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

C23H28F2N8O2 — CID 118436307

IUPAC[(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
SMILESC[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)[C@@H]2CC2(F)F)C1
InChIInChI=1S/C23H28F2N8O2/c1-22(3-5-32(13-22)19(34)16-10-23(16,24)25)33-4-2-15-17(14-11-27-20(26)28-12-14)29-21(30-18(15)33)31-6-8-35-9-7-31/h11-12,16H,2-10,13H2,1H3,(H2,26,27,28)/t16-,22-/m0/s1
InChIKeyCEGWJEMPGZIQBS-AOMKIAJQSA-N
MW486.53 g/mol
LogP1.36
Rot. Bonds4

About [(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

[(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 (PubChem CID 118436307) has the molecular formula C23H28F2N8O2 and a molecular weight of 486.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118436307
Molecular FormulaC23H28F2N8O2
Molecular Weight486.53 g/mol
Exact Mass486.23
IUPAC Name[(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
SMILESC[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)[C@@H]2CC2(F)F)C1
InChIInChI=1S/C23H28F2N8O2/c1-22(3-5-32(13-22)19(34)16-10-23(16,24)25)33-4-2-15-17(14-11-27-20(26)28-12-14)29-21(30-18(15)33)31-6-8-35-9-7-31/h11-12,16H,2-10,13H2,1H3,(H2,26,27,28)/t16-,22-/m0/s1
InChIKeyCEGWJEMPGZIQBS-AOMKIAJQSA-N
XLogP1.36
TPSA113.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
[(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]-[(2S)-1-methylazetidin-2-yl]methanone
CID 118436677
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
(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
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
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
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
[(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
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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)[C@@H]2CC2(F)F)C1.
What is the InChIKey of [(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?
The InChIKey is CEGWJEMPGZIQBS-AOMKIAJQSA-N. The full InChI is InChI=1S/C23H28F2N8O2/c1-22(3-5-32(13-22)19(34)16-10-23(16,24)25)33-4-2-15-17(14-11-27-20(26)28-12-14)29-21(30-18(15)33)31-6-8-35-9-7-31/h11-12,16H,2-10,13H2,1H3,(H2,26,27,28)/t16-,22-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 486.53 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118436307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).