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

C23H32N8O3 — CID 118436091

IUPAC1-[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
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1(C)CN(C(=O)C(C)(C)O)C1)CC2
InChIInChI=1S/C23H32N8O3/c1-14-11-34-8-7-30(14)21-27-17(15-9-25-20(24)26-10-15)16-5-6-31(18(16)28-21)23(4)12-29(13-23)19(32)22(2,3)33/h9-10,14,33H,5-8,11-13H2,1-4H3,(H2,24,25,26)/t14-/m0/s1
InChIKeyKLEHRBFQMJMSCX-AWEZNQCLSA-N
MW468.56 g/mol
LogP0.48
Rot. Bonds4

About 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

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 (PubChem CID 118436091) has the molecular formula C23H32N8O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID118436091
Molecular FormulaC23H32N8O3
Molecular Weight468.56 g/mol
Exact Mass468.26
IUPAC Name1-[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
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1(C)CN(C(=O)C(C)(C)O)C1)CC2
InChIInChI=1S/C23H32N8O3/c1-14-11-34-8-7-30(14)21-27-17(15-9-25-20(24)26-10-15)16-5-6-31(18(16)28-21)23(4)12-29(13-23)19(32)22(2,3)33/h9-10,14,33H,5-8,11-13H2,1-4H3,(H2,24,25,26)/t14-/m0/s1
InChIKeyKLEHRBFQMJMSCX-AWEZNQCLSA-N
XLogP0.48
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
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
(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
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
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
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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1(C)CN(C(=O)C(C)(C)O)C1)CC2.
What is the InChIKey of 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?
The InChIKey is KLEHRBFQMJMSCX-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H32N8O3/c1-14-11-34-8-7-30(14)21-27-17(15-9-25-20(24)26-10-15)16-5-6-31(18(16)28-21)23(4)12-29(13-23)19(32)22(2,3)33/h9-10,14,33H,5-8,11-13H2,1-4H3,(H2,24,25,26)/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 468.56 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118436091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).