(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

C20H29N9O3S — CID 118446990

IUPAC(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
SMILESCNS(=O)(=O)N1CC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1
InChIInChI=1S/C20H29N9O3S/c1-13-12-32-8-7-28(13)20-25-17(14-9-23-19(21)24-10-14)16-4-6-29(18(16)26-20)15-3-5-27(11-15)33(30,31)22-2/h9-10,13,15,22H,3-8,11-12H2,1-2H3,(H2,21,23,24)/t13-,15-/m0/s1
InChIKeyHGYSTEDWHIMDRW-ZFWWWQNUSA-N
MW475.58 g/mol
LogP-0.36
Rot. Bonds5

About (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

(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 (PubChem CID 118446990) has the molecular formula C20H29N9O3S and a molecular weight of 475.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118446990
Molecular FormulaC20H29N9O3S
Molecular Weight475.58 g/mol
Exact Mass475.21
IUPAC Name(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
SMILESCNS(=O)(=O)N1CC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1
InChIInChI=1S/C20H29N9O3S/c1-13-12-32-8-7-28(13)20-25-17(14-9-23-19(21)24-10-14)16-4-6-29(18(16)26-20)15-3-5-27(11-15)33(30,31)22-2/h9-10,13,15,22H,3-8,11-12H2,1-2H3,(H2,21,23,24)/t13-,15-/m0/s1
InChIKeyHGYSTEDWHIMDRW-ZFWWWQNUSA-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 (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 with MolForge

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Related Compounds

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
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
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpiperidine-1-sulfonamide
CID 118447092
5-[7-[(3R)-1-dimethylphosphorylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118444365
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-[3-[3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidin-1-yl]ethanone
CID 123521365
tert-butyl 3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 123605255
tert-butyl 3-[3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidine-1-carboxylate
CID 118444391
5-[7-(3,3-difluorocyclopentyl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 123252555
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-[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
5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118444261

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNS(=O)(=O)N1CC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1.
What is the InChIKey of (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?
The InChIKey is HGYSTEDWHIMDRW-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H29N9O3S/c1-13-12-32-8-7-28(13)20-25-17(14-9-23-19(21)24-10-14)16-4-6-29(18(16)26-20)15-3-5-27(11-15)33(30,31)22-2/h9-10,13,15,22H,3-8,11-12H2,1-2H3,(H2,21,23,24)/t13-,15-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 118446990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).