N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-2-[2-methoxyethyl(methyl)amino]acetamide

C17H30N6O2 — CID 133121592

IUPACN-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-2-[2-methoxyethyl(methyl)amino]acetamide
SMILESCOCCN(C)CC(=O)N[C@@H]1CN(c2ccnc(N)n2)C[C@H]1C(C)C
InChIInChI=1S/C17H30N6O2/c1-12(2)13-9-23(15-5-6-19-17(18)21-15)10-14(13)20-16(24)11-22(3)7-8-25-4/h5-6,12-14H,7-11H2,1-4H3,(H,20,24)(H2,18,19,21)/t13-,14+/m0/s1
InChIKeyAFSXDOSYHQTHFO-UONOGXRCSA-N
MW350.47 g/mol
LogP0.21
Rot. Bonds8

About N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-2-[2-methoxyethyl(methyl)amino]acetamide

N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-2-[2-methoxyethyl(methyl)amino]acetamide (PubChem CID 133121592) has the molecular formula C17H30N6O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-2-[2-methoxyethyl(methyl)amino]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-2-[2-methoxyethyl(methyl)amino]acetamide
PubChem CID133121592
Molecular FormulaC17H30N6O2
Molecular Weight350.47 g/mol
Exact Mass350.24
IUPAC NameN-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-2-[2-methoxyethyl(methyl)amino]acetamide
SMILESCOCCN(C)CC(=O)N[C@@H]1CN(c2ccnc(N)n2)C[C@H]1C(C)C
InChIInChI=1S/C17H30N6O2/c1-12(2)13-9-23(15-5-6-19-17(18)21-15)10-14(13)20-16(24)11-22(3)7-8-25-4/h5-6,12-14H,7-11H2,1-4H3,(H,20,24)(H2,18,19,21)/t13-,14+/m0/s1
InChIKeyAFSXDOSYHQTHFO-UONOGXRCSA-N
XLogP0.21
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-2-[2-methoxyethyl(methyl)amino]acetamide?
The IUPAC name of N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-2-[2-methoxyethyl(methyl)amino]acetamide (CID 133121592) is N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-2-[2-methoxyethyl(methyl)amino]acetamide.
What is the SMILES notation for N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-2-[2-methoxyethyl(methyl)amino]acetamide?
The canonical SMILES for N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-2-[2-methoxyethyl(methyl)amino]acetamide is COCCN(C)CC(=O)N[C@@H]1CN(c2ccnc(N)n2)C[C@H]1C(C)C.
What is the InChIKey of N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-2-[2-methoxyethyl(methyl)amino]acetamide?
The InChIKey is AFSXDOSYHQTHFO-UONOGXRCSA-N. The full InChI is InChI=1S/C17H30N6O2/c1-12(2)13-9-23(15-5-6-19-17(18)21-15)10-14(13)20-16(24)11-22(3)7-8-25-4/h5-6,12-14H,7-11H2,1-4H3,(H,20,24)(H2,18,19,21)/t13-,14+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-2-[2-methoxyethyl(methyl)amino]acetamide?
N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-2-[2-methoxyethyl(methyl)amino]acetamide has a molecular weight of 350.47 g/mol, XLogP of 0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-2-[2-methoxyethyl(methyl)amino]acetamide is sourced from PubChem (CID 133121592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).