2-acetamido-N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methylpropanamide

C17H28N6O2 — CID 72923002

IUPAC2-acetamido-N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methylpropanamide
SMILESCCC[C@H]1CN(c2ccnc(N)n2)C[C@@H]1NC(=O)C(C)(C)NC(C)=O
InChIInChI=1S/C17H28N6O2/c1-5-6-12-9-23(14-7-8-19-16(18)21-14)10-13(12)20-15(25)17(3,4)22-11(2)24/h7-8,12-13H,5-6,9-10H2,1-4H3,(H,20,25)(H,22,24)(H2,18,19,21)/t12-,13-/m0/s1
InChIKeyLJPICMQZTJUKEQ-STQMWFEESA-N
MW348.45 g/mol
LogP0.69
Rot. Bonds6

About 2-acetamido-N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methylpropanamide

2-acetamido-N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methylpropanamide (PubChem CID 72923002) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-acetamido-N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methylpropanamide
PubChem CID72923002
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name2-acetamido-N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methylpropanamide
SMILESCCC[C@H]1CN(c2ccnc(N)n2)C[C@@H]1NC(=O)C(C)(C)NC(C)=O
InChIInChI=1S/C17H28N6O2/c1-5-6-12-9-23(14-7-8-19-16(18)21-14)10-13(12)20-15(25)17(3,4)22-11(2)24/h7-8,12-13H,5-6,9-10H2,1-4H3,(H,20,25)(H,22,24)(H2,18,19,21)/t12-,13-/m0/s1
InChIKeyLJPICMQZTJUKEQ-STQMWFEESA-N
XLogP0.69
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methylpropanamide?
The IUPAC name of 2-acetamido-N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methylpropanamide (CID 72923002) is 2-acetamido-N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methylpropanamide.
What is the SMILES notation for 2-acetamido-N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methylpropanamide?
The canonical SMILES for 2-acetamido-N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methylpropanamide is CCC[C@H]1CN(c2ccnc(N)n2)C[C@@H]1NC(=O)C(C)(C)NC(C)=O.
What is the InChIKey of 2-acetamido-N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methylpropanamide?
The InChIKey is LJPICMQZTJUKEQ-STQMWFEESA-N. The full InChI is InChI=1S/C17H28N6O2/c1-5-6-12-9-23(14-7-8-19-16(18)21-14)10-13(12)20-15(25)17(3,4)22-11(2)24/h7-8,12-13H,5-6,9-10H2,1-4H3,(H,20,25)(H,22,24)(H2,18,19,21)/t12-,13-/m0/s1.
What are the key properties of 2-acetamido-N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methylpropanamide?
2-acetamido-N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methylpropanamide has a molecular weight of 348.45 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methylpropanamide is sourced from PubChem (CID 72923002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).