(3S)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine

C22H26FN5O — CID 157289852

IUPAC(3S)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)[C@H]1CCN(c2cc(C3=NCc4cc(F)c(OC5(C)CC5)cc43)ncn2)C1
InChIInChI=1S/C22H26FN5O/c1-22(5-6-22)29-19-9-16-14(8-17(19)23)11-24-21(16)18-10-20(26-13-25-18)28-7-4-15(12-28)27(2)3/h8-10,13,15H,4-7,11-12H2,1-3H3/t15-/m0/s1
InChIKeyBARCBROCHKHJTB-HNNXBMFYSA-N
MW395.48 g/mol
LogP3.04
Rot. Bonds5

About (3S)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine

(3S)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 157289852) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is (3S)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID157289852
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Name(3S)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)[C@H]1CCN(c2cc(C3=NCc4cc(F)c(OC5(C)CC5)cc43)ncn2)C1
InChIInChI=1S/C22H26FN5O/c1-22(5-6-22)29-19-9-16-14(8-17(19)23)11-24-21(16)18-10-20(26-13-25-18)28-7-4-15(12-28)27(2)3/h8-10,13,15H,4-7,11-12H2,1-3H3/t15-/m0/s1
InChIKeyBARCBROCHKHJTB-HNNXBMFYSA-N
XLogP3.04
TPSA53.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine
CID 157387812
6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole
CID 148663738
3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
CID 159514532
4-fluoro-3-(1-methylcyclopropyl)oxy-8-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene
CID 123271254
(2R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-methylmorpholine
CID 157362787
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
5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
CID 147980565
4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine
CID 146914043
1-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-ol
CID 165137199
6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazole
CID 165137133
(2R,6S)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 90398069
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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of (3S)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine (CID 157289852) is (3S)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine is CN(C)[C@H]1CCN(c2cc(C3=NCc4cc(F)c(OC5(C)CC5)cc43)ncn2)C1.
What is the InChIKey of (3S)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is BARCBROCHKHJTB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26FN5O/c1-22(5-6-22)29-19-9-16-14(8-17(19)23)11-24-21(16)18-10-20(26-13-25-18)28-7-4-15(12-28)27(2)3/h8-10,13,15H,4-7,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine?
(3S)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 395.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 157289852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).