[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

C19H23N5O3 — CID 129478486

IUPAC[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESCN(Cc1nccc(N)n1)[C@H]1CCN(C(=O)[C@H]2COc3ccccc3O2)C1
InChIInChI=1S/C19H23N5O3/c1-23(11-18-21-8-6-17(20)22-18)13-7-9-24(10-13)19(25)16-12-26-14-4-2-3-5-15(14)27-16/h2-6,8,13,16H,7,9-12H2,1H3,(H2,20,21,22)/t13-,16+/m0/s1
InChIKeyRBQGYPMDLIYXSC-XJKSGUPXSA-N
MW369.43 g/mol
LogP0.93
Rot. Bonds4

About [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (PubChem CID 129478486) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
PubChem CID129478486
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESCN(Cc1nccc(N)n1)[C@H]1CCN(C(=O)[C@H]2COc3ccccc3O2)C1
InChIInChI=1S/C19H23N5O3/c1-23(11-18-21-8-6-17(20)22-18)13-7-9-24(10-13)19(25)16-12-26-14-4-2-3-5-15(14)27-16/h2-6,8,13,16H,7,9-12H2,1H3,(H2,20,21,22)/t13-,16+/m0/s1
InChIKeyRBQGYPMDLIYXSC-XJKSGUPXSA-N
XLogP0.93
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone with MolForge

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Related Compounds

1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 129476846
1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 128990914
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone
CID 128973335
1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(2-chlorophenoxy)ethanone
CID 128973326
[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-quinolin-6-ylmethanone
CID 129478573
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-quinolin-6-ylmethanone
CID 128990864
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-indol-1-ylpropan-1-one
CID 129478370
2,3-dihydro-1,4-benzodioxin-3-yl-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501581
[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[1-(3-chlorophenyl)cyclopropyl]methanone
CID 129478130
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 129478272
4-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidine-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
CID 128972682
2,3-dihydro-1,4-benzodioxin-3-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541069

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The IUPAC name of [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (CID 129478486) is [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.
What is the SMILES notation for [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The canonical SMILES for [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is CN(Cc1nccc(N)n1)[C@H]1CCN(C(=O)[C@H]2COc3ccccc3O2)C1.
What is the InChIKey of [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The InChIKey is RBQGYPMDLIYXSC-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-23(11-18-21-8-6-17(20)22-18)13-7-9-24(10-13)19(25)16-12-26-14-4-2-3-5-15(14)27-16/h2-6,8,13,16H,7,9-12H2,1H3,(H2,20,21,22)/t13-,16+/m0/s1.
What are the key properties of [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone has a molecular weight of 369.43 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is sourced from PubChem (CID 129478486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).