1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one

C20H26FN5O2 — CID 129478272

IUPAC1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
SMILESCN(Cc1nccc(N)n1)[C@@H]1CCN(C(=O)CCCOc2ccc(F)cc2)C1
InChIInChI=1S/C20H26FN5O2/c1-25(14-19-23-10-8-18(22)24-19)16-9-11-26(13-16)20(27)3-2-12-28-17-6-4-15(21)5-7-17/h4-8,10,16H,2-3,9,11-14H2,1H3,(H2,22,23,24)/t16-/m1/s1
InChIKeyLZAYUEKMTUAXBM-MRXNPFEDSA-N
MW387.46 g/mol
LogP2.09
Rot. Bonds8

About 1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one

1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one (PubChem CID 129478272) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
PubChem CID129478272
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC Name1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
SMILESCN(Cc1nccc(N)n1)[C@@H]1CCN(C(=O)CCCOc2ccc(F)cc2)C1
InChIInChI=1S/C20H26FN5O2/c1-25(14-19-23-10-8-18(22)24-19)16-9-11-26(13-16)20(27)3-2-12-28-17-6-4-15(21)5-7-17/h4-8,10,16H,2-3,9,11-14H2,1H3,(H2,22,23,24)/t16-/m1/s1
InChIKeyLZAYUEKMTUAXBM-MRXNPFEDSA-N
XLogP2.09
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.09
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-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one
CID 129477948
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one
CID 129477947
1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one
CID 129343373
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
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]-2-naphthalen-2-ylethanone
CID 129476380
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-indol-1-ylpropan-1-one
CID 129478370
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(4-fluoro-3,5-dimethylphenyl)methanone
CID 128970954
1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 128990914
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119410463
4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 79031097

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one?
The IUPAC name of 1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one (CID 129478272) is 1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one.
What is the SMILES notation for 1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one?
The canonical SMILES for 1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one is CN(Cc1nccc(N)n1)[C@@H]1CCN(C(=O)CCCOc2ccc(F)cc2)C1.
What is the InChIKey of 1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one?
The InChIKey is LZAYUEKMTUAXBM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26FN5O2/c1-25(14-19-23-10-8-18(22)24-19)16-9-11-26(13-16)20(27)3-2-12-28-17-6-4-15(21)5-7-17/h4-8,10,16H,2-3,9,11-14H2,1H3,(H2,22,23,24)/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one?
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one has a molecular weight of 387.46 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one is sourced from PubChem (CID 129478272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).