(1S)-2-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol

C23H23FN6O — CID 146406325

IUPAC(1S)-2-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol
SMILESC=N/C=C(\C=C(/C)F)c1cc(NC[C@@H](O)c2c[nH]c3ccccc23)n2ncc(C)c2n1
InChIInChI=1S/C23H23FN6O/c1-14-10-28-30-22(9-20(29-23(14)30)16(11-25-3)8-15(2)24)27-13-21(31)18-12-26-19-7-5-4-6-17(18)19/h4-12,21,26-27,31H,3,13H2,1-2H3/b15-8+,16-11+/t21-/m1/s1
InChIKeyRCIYKIXGVUHLDK-UOFBFFFNSA-N
MW418.48 g/mol
LogP4.58
Rot. Bonds7

About (1S)-2-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol

(1S)-2-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol (PubChem CID 146406325) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is (1S)-2-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol.

Molecular Properties

Compound Name(1S)-2-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol
PubChem CID146406325
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name(1S)-2-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol
SMILESC=N/C=C(\C=C(/C)F)c1cc(NC[C@@H](O)c2c[nH]c3ccccc23)n2ncc(C)c2n1
InChIInChI=1S/C23H23FN6O/c1-14-10-28-30-22(9-20(29-23(14)30)16(11-25-3)8-15(2)24)27-13-21(31)18-12-26-19-7-5-4-6-17(18)19/h4-12,21,26-27,31H,3,13H2,1-2H3/b15-8+,16-11+/t21-/m1/s1
InChIKeyRCIYKIXGVUHLDK-UOFBFFFNSA-N
XLogP4.58
TPSA90.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol?
The IUPAC name of (1S)-2-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol (CID 146406325) is (1S)-2-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol.
What is the SMILES notation for (1S)-2-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol?
The canonical SMILES for (1S)-2-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol is C=N/C=C(\C=C(/C)F)c1cc(NC[C@@H](O)c2c[nH]c3ccccc23)n2ncc(C)c2n1.
What is the InChIKey of (1S)-2-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol?
The InChIKey is RCIYKIXGVUHLDK-UOFBFFFNSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-14-10-28-30-22(9-20(29-23(14)30)16(11-25-3)8-15(2)24)27-13-21(31)18-12-26-19-7-5-4-6-17(18)19/h4-12,21,26-27,31H,3,13H2,1-2H3/b15-8+,16-11+/t21-/m1/s1.
What are the key properties of (1S)-2-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol?
(1S)-2-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol has a molecular weight of 418.48 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[5-[(1E,3E)-4-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol is sourced from PubChem (CID 146406325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).