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

C20H29N9O3S — CID 118447092

IUPAC(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpiperidine-1-sulfonamide
SMILESCNS(=O)(=O)N1CCC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C20H29N9O3S/c1-22-33(30,31)28-5-2-3-15(13-28)29-6-4-16-17(14-11-23-19(21)24-12-14)25-20(26-18(16)29)27-7-9-32-10-8-27/h11-12,15,22H,2-10,13H2,1H3,(H2,21,23,24)/t15-/m0/s1
InChIKeyZGKRZXZMPFPSRY-HNNXBMFYSA-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-methylpiperidine-1-sulfonamide

(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpiperidine-1-sulfonamide (PubChem CID 118447092) 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-methylpiperidine-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-methylpiperidine-1-sulfonamide
PubChem CID118447092
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-methylpiperidine-1-sulfonamide
SMILESCNS(=O)(=O)N1CCC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C20H29N9O3S/c1-22-33(30,31)28-5-2-3-15(13-28)29-6-4-16-17(14-11-23-19(21)24-12-14)25-20(26-18(16)29)27-7-9-32-10-8-27/h11-12,15,22H,2-10,13H2,1H3,(H2,21,23,24)/t15-/m0/s1
InChIKeyZGKRZXZMPFPSRY-HNNXBMFYSA-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-methylpiperidine-1-sulfonamide with MolForge

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Related Compounds

5-[7-[(3S)-1-ethylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 158462625
5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118444261
(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
(4S)-4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]piperidin-2-one
CID 118444263
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
1-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]ethanone
CID 59244458
[(2R)-2-hydroxypropyl] 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
CID 118444371
4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxylic acid
CID 67385184
(1S,4S,5S)-5-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
CID 118436425
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
5-(2-morpholin-4-yl-7-propan-2-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-2-amine
CID 118444322

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-methylpiperidine-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-methylpiperidine-1-sulfonamide (CID 118447092) is (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpiperidine-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-methylpiperidine-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-methylpiperidine-1-sulfonamide is CNS(=O)(=O)N1CCC[C@H](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-methylpiperidine-1-sulfonamide?
The InChIKey is ZGKRZXZMPFPSRY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N9O3S/c1-22-33(30,31)28-5-2-3-15(13-28)29-6-4-16-17(14-11-23-19(21)24-12-14)25-20(26-18(16)29)27-7-9-32-10-8-27/h11-12,15,22H,2-10,13H2,1H3,(H2,21,23,24)/t15-/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-methylpiperidine-1-sulfonamide?
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpiperidine-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-methylpiperidine-1-sulfonamide is sourced from PubChem (CID 118447092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).