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

C20H29N9O3S — CID 118444402

IUPAC3-[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
SMILESCNS(=O)(=O)N1CC(C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1
InChIInChI=1S/C20H29N9O3S/c1-13-10-32-7-6-28(13)19-25-16(14-8-23-18(21)24-9-14)15-4-5-29(17(15)26-19)20(2)11-27(12-20)33(30,31)22-3/h8-9,13,22H,4-7,10-12H2,1-3H3,(H2,21,23,24)/t13-/m0/s1
InChIKeyZOQSUPWOIAKCRJ-ZDUSSCGKSA-N
MW475.58 g/mol
LogP-0.36
Rot. Bonds5

About 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

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 (PubChem CID 118444402) has the molecular formula C20H29N9O3S and a molecular weight of 475.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID118444402
Molecular FormulaC20H29N9O3S
Molecular Weight475.58 g/mol
Exact Mass475.21
IUPAC Name3-[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
SMILESCNS(=O)(=O)N1CC(C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1
InChIInChI=1S/C20H29N9O3S/c1-13-10-32-7-6-28(13)19-25-16(14-8-23-18(21)24-9-14)15-4-5-29(17(15)26-19)20(2)11-27(12-20)33(30,31)22-3/h8-9,13,22H,4-7,10-12H2,1-3H3,(H2,21,23,24)/t13-/m0/s1
InChIKeyZOQSUPWOIAKCRJ-ZDUSSCGKSA-N
XLogP-0.36
TPSA142.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide
CID 118446990
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-[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
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
3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-sulfonamide
CID 118444316
(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
(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
3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-sulfonamide
CID 123776729
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNS(=O)(=O)N1CC(C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1.
What is the InChIKey of 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?
The InChIKey is ZOQSUPWOIAKCRJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H29N9O3S/c1-13-10-32-7-6-28(13)19-25-16(14-8-23-18(21)24-9-14)15-4-5-29(17(15)26-19)20(2)11-27(12-20)33(30,31)22-3/h8-9,13,22H,4-7,10-12H2,1-3H3,(H2,21,23,24)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 475.58 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118444402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).