4-[(E)-[7-cyclopropylimino-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

C21H20FN7O2 — CID 137303116

IUPAC4-[(E)-[7-cyclopropylimino-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESC[C@H](Nc1c/c(=N\C2CC2)n2nc/c(=C\c3[nH]c(=O)[nH]c3O)c2n1)c1ccc(F)cc1
InChIInChI=1S/C21H20FN7O2/c1-11(12-2-4-14(22)5-3-12)24-17-9-18(25-15-6-7-15)29-19(27-17)13(10-23-29)8-16-20(30)28-21(31)26-16/h2-5,8-11,15,24,30H,6-7H2,1H3,(H2,26,28,31)/b13-8+,25-18+/t11-/m0/s1
InChIKeyITNOCFCEWPGKNC-QLECSBSXSA-N
MW421.44 g/mol
LogP1.37
Rot. Bonds5

About 4-[(E)-[7-cyclopropylimino-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

4-[(E)-[7-cyclopropylimino-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (PubChem CID 137303116) has the molecular formula C21H20FN7O2 and a molecular weight of 421.44 g/mol. Its IUPAC name is 4-[(E)-[7-cyclopropylimino-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

Molecular Properties

Compound Name4-[(E)-[7-cyclopropylimino-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
PubChem CID137303116
Molecular FormulaC21H20FN7O2
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Name4-[(E)-[7-cyclopropylimino-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESC[C@H](Nc1c/c(=N\C2CC2)n2nc/c(=C\c3[nH]c(=O)[nH]c3O)c2n1)c1ccc(F)cc1
InChIInChI=1S/C21H20FN7O2/c1-11(12-2-4-14(22)5-3-12)24-17-9-18(25-15-6-7-15)29-19(27-17)13(10-23-29)8-16-20(30)28-21(31)26-16/h2-5,8-11,15,24,30H,6-7H2,1H3,(H2,26,28,31)/b13-8+,25-18+/t11-/m0/s1
InChIKeyITNOCFCEWPGKNC-QLECSBSXSA-N
XLogP1.37
TPSA123.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[(E)-[7-cyclopropylimino-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[7-cyclopropylimino-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The IUPAC name of 4-[(E)-[7-cyclopropylimino-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (CID 137303116) is 4-[(E)-[7-cyclopropylimino-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.
What is the SMILES notation for 4-[(E)-[7-cyclopropylimino-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The canonical SMILES for 4-[(E)-[7-cyclopropylimino-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is C[C@H](Nc1c/c(=N\C2CC2)n2nc/c(=C\c3[nH]c(=O)[nH]c3O)c2n1)c1ccc(F)cc1.
What is the InChIKey of 4-[(E)-[7-cyclopropylimino-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The InChIKey is ITNOCFCEWPGKNC-QLECSBSXSA-N. The full InChI is InChI=1S/C21H20FN7O2/c1-11(12-2-4-14(22)5-3-12)24-17-9-18(25-15-6-7-15)29-19(27-17)13(10-23-29)8-16-20(30)28-21(31)26-16/h2-5,8-11,15,24,30H,6-7H2,1H3,(H2,26,28,31)/b13-8+,25-18+/t11-/m0/s1.
What are the key properties of 4-[(E)-[7-cyclopropylimino-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
4-[(E)-[7-cyclopropylimino-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one has a molecular weight of 421.44 g/mol, XLogP of 1.37, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[7-cyclopropylimino-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 137303116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).