(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-sulfonamide

C20H29N9O3S — CID 118444359

IUPAC(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-sulfonamide
SMILESCNS(=O)(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C20H29N9O3S/c1-20(4-6-28(13-20)33(30,31)22-2)29-5-3-15-16(14-11-23-18(21)24-12-14)25-19(26-17(15)29)27-7-9-32-10-8-27/h11-12,22H,3-10,13H2,1-2H3,(H2,21,23,24)/t20-/m0/s1
InChIKeyZLADDXGUXPSLGC-FQEVSTJZSA-N
MW475.58 g/mol
LogP-0.36
Rot. Bonds5

About (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-sulfonamide

(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-sulfonamide (PubChem CID 118444359) 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-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-sulfonamide
PubChem CID118444359
Molecular FormulaC20H29N9O3S
Molecular Weight475.58 g/mol
Exact Mass475.21
IUPAC Name(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-sulfonamide
SMILESCNS(=O)(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C20H29N9O3S/c1-20(4-6-28(13-20)33(30,31)22-2)29-5-3-15-16(14-11-23-18(21)24-12-14)25-19(26-17(15)29)27-7-9-32-10-8-27/h11-12,22H,3-10,13H2,1-2H3,(H2,21,23,24)/t20-/m0/s1
InChIKeyZLADDXGUXPSLGC-FQEVSTJZSA-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-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-sulfonamide with MolForge

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

Launch Full Analysis

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]-N,3-dimethylpyrrolidine-1-sulfonamide?
The IUPAC name of (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-sulfonamide (CID 118444359) is (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-sulfonamide.
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]-N,3-dimethylpyrrolidine-1-sulfonamide?
The canonical SMILES for (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-sulfonamide is CNS(=O)(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)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]-N,3-dimethylpyrrolidine-1-sulfonamide?
The InChIKey is ZLADDXGUXPSLGC-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H29N9O3S/c1-20(4-6-28(13-20)33(30,31)22-2)29-5-3-15-16(14-11-23-18(21)24-12-14)25-19(26-17(15)29)27-7-9-32-10-8-27/h11-12,22H,3-10,13H2,1-2H3,(H2,21,23,24)/t20-/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]-N,3-dimethylpyrrolidine-1-sulfonamide?
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-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-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-sulfonamide is sourced from PubChem (CID 118444359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).