5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

C23H27N7O2 — CID 118294914

IUPAC5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(CO[C@H]2CCN(C(C)C)C2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C23H27N7O2/c1-15(2)30-7-6-18(13-30)32-14-16-4-5-19(21(8-16)31-3)20-9-22(29-28-20)27-23-12-25-17(10-24)11-26-23/h4-5,8-9,11-12,15,18H,6-7,13-14H2,1-3H3,(H2,26,27,28,29)/t18-/m0/s1
InChIKeyXJEOJKKCSGTABT-SFHVURJKSA-N
MW433.52 g/mol
LogP3.49
Rot. Bonds8

About 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 118294914) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID118294914
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(CO[C@H]2CCN(C(C)C)C2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C23H27N7O2/c1-15(2)30-7-6-18(13-30)32-14-16-4-5-19(21(8-16)31-3)20-9-22(29-28-20)27-23-12-25-17(10-24)11-26-23/h4-5,8-9,11-12,15,18H,6-7,13-14H2,1-3H3,(H2,26,27,28,29)/t18-/m0/s1
InChIKeyXJEOJKKCSGTABT-SFHVURJKSA-N
XLogP3.49
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (CID 118294914) is 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(CO[C@H]2CCN(C(C)C)C2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.
What is the InChIKey of 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is XJEOJKKCSGTABT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-15(2)30-7-6-18(13-30)32-14-16-4-5-19(21(8-16)31-3)20-9-22(29-28-20)27-23-12-25-17(10-24)11-26-23/h4-5,8-9,11-12,15,18H,6-7,13-14H2,1-3H3,(H2,26,27,28,29)/t18-/m0/s1.
What are the key properties of 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 433.52 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 118294914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).