N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide

C15H25N5O3S — CID 72909409

IUPACN-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
SMILESCC(C)[C@H]1CN(c2nccc(N)n2)C[C@@H]1NC(=O)CCS(C)(=O)=O
InChIInChI=1S/C15H25N5O3S/c1-10(2)11-8-20(15-17-6-4-13(16)19-15)9-12(11)18-14(21)5-7-24(3,22)23/h4,6,10-12H,5,7-9H2,1-3H3,(H,18,21)(H2,16,17,19)/t11-,12+/m1/s1
InChIKeyBISLNOAZJFCCHG-NEPJUHHUSA-N
MW355.46 g/mol
LogP0.07
Rot. Bonds6

About N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide

N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide (PubChem CID 72909409) has the molecular formula C15H25N5O3S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
PubChem CID72909409
Molecular FormulaC15H25N5O3S
Molecular Weight355.46 g/mol
Exact Mass355.17
IUPAC NameN-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
SMILESCC(C)[C@H]1CN(c2nccc(N)n2)C[C@@H]1NC(=O)CCS(C)(=O)=O
InChIInChI=1S/C15H25N5O3S/c1-10(2)11-8-20(15-17-6-4-13(16)19-15)9-12(11)18-14(21)5-7-24(3,22)23/h4,6,10-12H,5,7-9H2,1-3H3,(H,18,21)(H2,16,17,19)/t11-,12+/m1/s1
InChIKeyBISLNOAZJFCCHG-NEPJUHHUSA-N
XLogP0.07
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide?
The IUPAC name of N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide (CID 72909409) is N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide is CC(C)[C@H]1CN(c2nccc(N)n2)C[C@@H]1NC(=O)CCS(C)(=O)=O.
What is the InChIKey of N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide?
The InChIKey is BISLNOAZJFCCHG-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H25N5O3S/c1-10(2)11-8-20(15-17-6-4-13(16)19-15)9-12(11)18-14(21)5-7-24(3,22)23/h4,6,10-12H,5,7-9H2,1-3H3,(H,18,21)(H2,16,17,19)/t11-,12+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide?
N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide has a molecular weight of 355.46 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 72909409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).