3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole

C21H24N4O2 — CID 159514532

IUPAC3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
SMILESCO[C@H]1CCN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)C1
InChIInChI=1S/C21H24N4O2/c1-21(6-7-21)27-15-4-3-14-11-22-20(17(14)9-15)18-10-19(24-13-23-18)25-8-5-16(12-25)26-2/h3-4,9-10,13,16H,5-8,11-12H2,1-2H3/t16-/m0/s1
InChIKeyMBABYEJAYHUPBG-INIZCTEOSA-N
MW364.45 g/mol
LogP2.98
Rot. Bonds5

About 3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole

3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole (PubChem CID 159514532) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole.

Molecular Properties

Compound Name3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
PubChem CID159514532
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
SMILESCO[C@H]1CCN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)C1
InChIInChI=1S/C21H24N4O2/c1-21(6-7-21)27-15-4-3-14-11-22-20(17(14)9-15)18-10-19(24-13-23-18)25-8-5-16(12-25)26-2/h3-4,9-10,13,16H,5-8,11-12H2,1-2H3/t16-/m0/s1
InChIKeyMBABYEJAYHUPBG-INIZCTEOSA-N
XLogP2.98
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole with MolForge

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Related Compounds

5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
CID 147980565
2-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 158121251
3-[6-[(3R)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
CID 78324278
1-ethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-2-one
CID 149010035
2-methyl-8-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
CID 152958855
2-[2-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol
CID 158806572
(3S)-3-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
CID 158527242
1-[6-[3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 123868852
(3S)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
CID 157289852
(2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 147343969
8-[6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
CID 123289473
4-[6-[6-[1-(methoxymethyl)cyclopropyl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
CID 161078113

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole?
The IUPAC name of 3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole (CID 159514532) is 3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole.
What is the SMILES notation for 3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole?
The canonical SMILES for 3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole is CO[C@H]1CCN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)C1.
What is the InChIKey of 3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole?
The InChIKey is MBABYEJAYHUPBG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-21(6-7-21)27-15-4-3-14-11-22-20(17(14)9-15)18-10-19(24-13-23-18)25-8-5-16(12-25)26-2/h3-4,9-10,13,16H,5-8,11-12H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole?
3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole has a molecular weight of 364.45 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole is sourced from PubChem (CID 159514532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).