2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone

C26H29N9O3 — CID 56953524

IUPAC2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1CCN(C(=O)Cn2cc(-c3nc([C@@](C)(c4ccc(-c5cnc(N)nc5)nc4)C4CC4)no3)cn2)C1
InChIInChI=1S/C26H29N9O3/c1-26(18-3-4-18,19-5-6-21(28-12-19)16-9-29-25(27)30-10-16)24-32-23(38-33-24)17-11-31-35(13-17)15-22(36)34-8-7-20(14-34)37-2/h5-6,9-13,18,20H,3-4,7-8,14-15H2,1-2H3,(H2,27,29,30)/t20-,26-/m1/s1
InChIKeySPEYISGIOUSFQU-FQRUVTKNSA-N
MW515.58 g/mol
LogP2.33
Rot. Bonds8

About 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone

2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone (PubChem CID 56953524) has the molecular formula C26H29N9O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone
PubChem CID56953524
Molecular FormulaC26H29N9O3
Molecular Weight515.58 g/mol
Exact Mass515.24
IUPAC Name2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1CCN(C(=O)Cn2cc(-c3nc([C@@](C)(c4ccc(-c5cnc(N)nc5)nc4)C4CC4)no3)cn2)C1
InChIInChI=1S/C26H29N9O3/c1-26(18-3-4-18,19-5-6-21(28-12-19)16-9-29-25(27)30-10-16)24-32-23(38-33-24)17-11-31-35(13-17)15-22(36)34-8-7-20(14-34)37-2/h5-6,9-13,18,20H,3-4,7-8,14-15H2,1-2H3,(H2,27,29,30)/t20-,26-/m1/s1
InChIKeySPEYISGIOUSFQU-FQRUVTKNSA-N
XLogP2.33
TPSA150.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone (CID 56953524) is 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone is CO[C@@H]1CCN(C(=O)Cn2cc(-c3nc([C@@](C)(c4ccc(-c5cnc(N)nc5)nc4)C4CC4)no3)cn2)C1.
What is the InChIKey of 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone?
The InChIKey is SPEYISGIOUSFQU-FQRUVTKNSA-N. The full InChI is InChI=1S/C26H29N9O3/c1-26(18-3-4-18,19-5-6-21(28-12-19)16-9-29-25(27)30-10-16)24-32-23(38-33-24)17-11-31-35(13-17)15-22(36)34-8-7-20(14-34)37-2/h5-6,9-13,18,20H,3-4,7-8,14-15H2,1-2H3,(H2,27,29,30)/t20-,26-/m1/s1.
What are the key properties of 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone?
2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone has a molecular weight of 515.58 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 56953524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).