2-[(4-fluoro-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine

C22H22FN7O — CID 90147243

IUPAC2-[(4-fluoro-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESC/C=C/c1cc(Nc2cc(N3CCCC3)nc(Oc3ccc4[nH]ccc4c3F)n2)n[nH]1
InChIInChI=1S/C22H22FN7O/c1-2-5-14-12-19(29-28-14)25-18-13-20(30-10-3-4-11-30)27-22(26-18)31-17-7-6-16-15(21(17)23)8-9-24-16/h2,5-9,12-13,24H,3-4,10-11H2,1H3,(H2,25,26,27,28,29)/b5-2+
InChIKeyVCJLEFZUDYCDIE-GORDUTHDSA-N
MW419.46 g/mol
LogP4.99
Rot. Bonds6

About 2-[(4-fluoro-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine

2-[(4-fluoro-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine (PubChem CID 90147243) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[(4-fluoro-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-fluoro-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine
PubChem CID90147243
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name2-[(4-fluoro-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESC/C=C/c1cc(Nc2cc(N3CCCC3)nc(Oc3ccc4[nH]ccc4c3F)n2)n[nH]1
InChIInChI=1S/C22H22FN7O/c1-2-5-14-12-19(29-28-14)25-18-13-20(30-10-3-4-11-30)27-22(26-18)31-17-7-6-16-15(21(17)23)8-9-24-16/h2,5-9,12-13,24H,3-4,10-11H2,1H3,(H2,25,26,27,28,29)/b5-2+
InChIKeyVCJLEFZUDYCDIE-GORDUTHDSA-N
XLogP4.99
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine?
The IUPAC name of 2-[(4-fluoro-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine (CID 90147243) is 2-[(4-fluoro-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[(4-fluoro-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine?
The canonical SMILES for 2-[(4-fluoro-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine is C/C=C/c1cc(Nc2cc(N3CCCC3)nc(Oc3ccc4[nH]ccc4c3F)n2)n[nH]1.
What is the InChIKey of 2-[(4-fluoro-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine?
The InChIKey is VCJLEFZUDYCDIE-GORDUTHDSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-2-5-14-12-19(29-28-14)25-18-13-20(30-10-3-4-11-30)27-22(26-18)31-17-7-6-16-15(21(17)23)8-9-24-16/h2,5-9,12-13,24H,3-4,10-11H2,1H3,(H2,25,26,27,28,29)/b5-2+.
What are the key properties of 2-[(4-fluoro-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine?
2-[(4-fluoro-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine has a molecular weight of 419.46 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 90147243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).