[(3S)-1-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide

C13H21N5O3S — CID 125168841

IUPAC[(3S)-1-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)c1cc(C(=O)N2CC[C@H](CS(N)(=O)=O)C2)nc(N)n1
InChIInChI=1S/C13H21N5O3S/c1-8(2)10-5-11(17-13(14)16-10)12(19)18-4-3-9(6-18)7-22(15,20)21/h5,8-9H,3-4,6-7H2,1-2H3,(H2,14,16,17)(H2,15,20,21)/t9-/m0/s1
InChIKeyUFTVXTGFQZGHDE-VIFPVBQESA-N
MW327.41 g/mol
LogP-0.07
Rot. Bonds4

About [(3S)-1-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide

[(3S)-1-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 125168841) has the molecular formula C13H21N5O3S and a molecular weight of 327.41 g/mol. Its IUPAC name is [(3S)-1-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[(3S)-1-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID125168841
Molecular FormulaC13H21N5O3S
Molecular Weight327.41 g/mol
Exact Mass327.14
IUPAC Name[(3S)-1-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)c1cc(C(=O)N2CC[C@H](CS(N)(=O)=O)C2)nc(N)n1
InChIInChI=1S/C13H21N5O3S/c1-8(2)10-5-11(17-13(14)16-10)12(19)18-4-3-9(6-18)7-22(15,20)21/h5,8-9H,3-4,6-7H2,1-2H3,(H2,14,16,17)(H2,15,20,21)/t9-/m0/s1
InChIKeyUFTVXTGFQZGHDE-VIFPVBQESA-N
XLogP-0.07
TPSA132.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]methanone
CID 169412652
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methanone
CID 86285901
4-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-1,4-oxazepane-6-carboxylic acid
CID 138383212
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 91798019
[1-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)piperidin-3-yl]-naphthalen-2-ylmethanone
CID 45245706
[1-(3,4-dichlorobenzoyl)pyrrolidin-3-yl]methanesulfonamide
CID 118779062
[1-(4-methyl-1,2,5-thiadiazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 138810944
(2-amino-6-propan-2-yl-4-pyridinyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799910
4-oxo-1-propan-2-yl-5-[(3S)-3-(sulfamoylmethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxylic acid
CID 126441123
(3-ethylpyrrolidin-1-yl)-(2-propan-2-yl-4-pyridinyl)methanone
CID 167547190
[1-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 146039511
3-methoxy-5-[(3S)-3-(sulfamoylmethyl)pyrrolidine-1-carbonyl]benzoic acid
CID 126427180

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [(3S)-1-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide (CID 125168841) is [(3S)-1-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [(3S)-1-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [(3S)-1-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide is CC(C)c1cc(C(=O)N2CC[C@H](CS(N)(=O)=O)C2)nc(N)n1.
What is the InChIKey of [(3S)-1-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is UFTVXTGFQZGHDE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21N5O3S/c1-8(2)10-5-11(17-13(14)16-10)12(19)18-4-3-9(6-18)7-22(15,20)21/h5,8-9H,3-4,6-7H2,1-2H3,(H2,14,16,17)(H2,15,20,21)/t9-/m0/s1.
What are the key properties of [(3S)-1-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide?
[(3S)-1-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 327.41 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 125168841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).