(3S)-3-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine

C21H24N4O2 — CID 158527242

IUPAC(3S)-3-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
SMILESC[C@H]1COCCN1c1cc(C2=NCc3ccc(OC4(C)CC4)cc32)ncn1
InChIInChI=1S/C21H24N4O2/c1-14-12-26-8-7-25(14)19-10-18(23-13-24-19)20-17-9-16(27-21(2)5-6-21)4-3-15(17)11-22-20/h3-4,9-10,13-14H,5-8,11-12H2,1-2H3/t14-/m0/s1
InChIKeyHMXXASWQFCSCTC-AWEZNQCLSA-N
MW364.45 g/mol
LogP2.98
Rot. Bonds4

About (3S)-3-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine

(3S)-3-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine (PubChem CID 158527242) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (3S)-3-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(3S)-3-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
PubChem CID158527242
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(3S)-3-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
SMILESC[C@H]1COCCN1c1cc(C2=NCc3ccc(OC4(C)CC4)cc32)ncn1
InChIInChI=1S/C21H24N4O2/c1-14-12-26-8-7-25(14)19-10-18(23-13-24-19)20-17-9-16(27-21(2)5-6-21)4-3-15(17)11-22-20/h3-4,9-10,13-14H,5-8,11-12H2,1-2H3/t14-/m0/s1
InChIKeyHMXXASWQFCSCTC-AWEZNQCLSA-N
XLogP2.98
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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

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Related Compounds

(3R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine
CID 159666333
5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
CID 147980565
3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
CID 159514532
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
4-[6-[6-[1-(methoxymethyl)cyclopropyl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
CID 161078113
[1-[[3-(6-morpholin-4-ylpyrimidin-4-yl)-1H-isoindol-5-yl]oxy]cyclopropyl]methanol
CID 158752701
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
(2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 147343969
(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol
CID 159262084
(2S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine
CID 157387812

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine?
The IUPAC name of (3S)-3-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine (CID 158527242) is (3S)-3-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine.
What is the SMILES notation for (3S)-3-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine?
The canonical SMILES for (3S)-3-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine is C[C@H]1COCCN1c1cc(C2=NCc3ccc(OC4(C)CC4)cc32)ncn1.
What is the InChIKey of (3S)-3-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine?
The InChIKey is HMXXASWQFCSCTC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-14-12-26-8-7-25(14)19-10-18(23-13-24-19)20-17-9-16(27-21(2)5-6-21)4-3-15(17)11-22-20/h3-4,9-10,13-14H,5-8,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-3-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine?
(3S)-3-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine has a molecular weight of 364.45 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 158527242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).