1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one

C22H31N5O2 — CID 129477948

IUPAC1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one
SMILESCc1ccc(OCCCC(=O)N2CC[C@H](N(C)Cc3nccc(N)n3)C2)cc1C
InChIInChI=1S/C22H31N5O2/c1-16-6-7-19(13-17(16)2)29-12-4-5-22(28)27-11-9-18(14-27)26(3)15-21-24-10-8-20(23)25-21/h6-8,10,13,18H,4-5,9,11-12,14-15H2,1-3H3,(H2,23,24,25)/t18-/m0/s1
InChIKeyCIBKQNUWCOGDBP-SFHVURJKSA-N
MW397.52 g/mol
LogP2.57
Rot. Bonds8

About 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one

1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one (PubChem CID 129477948) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one
PubChem CID129477948
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one
SMILESCc1ccc(OCCCC(=O)N2CC[C@H](N(C)Cc3nccc(N)n3)C2)cc1C
InChIInChI=1S/C22H31N5O2/c1-16-6-7-19(13-17(16)2)29-12-4-5-22(28)27-11-9-18(14-27)26(3)15-21-24-10-8-20(23)25-21/h6-8,10,13,18H,4-5,9,11-12,14-15H2,1-3H3,(H2,23,24,25)/t18-/m0/s1
InChIKeyCIBKQNUWCOGDBP-SFHVURJKSA-N
XLogP2.57
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one
CID 129477947
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 129478272
1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone
CID 154803353
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-naphthalen-2-ylethanone
CID 129476380
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(4-fluoro-3,5-dimethylphenyl)methanone
CID 128970954
[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 129473614
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 129476846
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-indol-1-ylpropan-1-one
CID 129478370
(3R)-1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 129478354
1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 129478773
1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one
CID 154758154
1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(2-chlorophenoxy)ethanone
CID 128973326

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one?
The IUPAC name of 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one (CID 129477948) is 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one.
What is the SMILES notation for 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one?
The canonical SMILES for 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one is Cc1ccc(OCCCC(=O)N2CC[C@H](N(C)Cc3nccc(N)n3)C2)cc1C.
What is the InChIKey of 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one?
The InChIKey is CIBKQNUWCOGDBP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-16-6-7-19(13-17(16)2)29-12-4-5-22(28)27-11-9-18(14-27)26(3)15-21-24-10-8-20(23)25-21/h6-8,10,13,18H,4-5,9,11-12,14-15H2,1-3H3,(H2,23,24,25)/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one?
1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one has a molecular weight of 397.52 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one is sourced from PubChem (CID 129477948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).