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(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)-5-methylideneimidazolidin-2-one

C21H19ClFN7O2 — CID 121257350

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)-5-methylideneimidazolidin-2-one
SMILESC=c1/c(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)[nH]c(=O)n1CO
InChIInChI=1S/C21H19ClFN7O2/c1-11-16(27-21(32)29(11)10-31)6-12-9-24-30-19(25-14-3-4-14)8-18(28-20(12)30)26-17-7-13(22)2-5-15(17)23/h2,5-9,14,25,31H,1,3-4,10H2,(H,26,28)(H,27,32)/b16-6-
InChIKeyVWRZOHUSSFUWQG-SOFYXZRVSA-N
MW455.88 g/mol
LogP1.52
Rot. Bonds6

About (4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)-5-methylideneimidazolidin-2-one

(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)-5-methylideneimidazolidin-2-one (PubChem CID 121257350) has the molecular formula C21H19ClFN7O2 and a molecular weight of 455.88 g/mol. Its IUPAC name is (4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)-5-methylideneimidazolidin-2-one.

Molecular Properties

Compound Name(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)-5-methylideneimidazolidin-2-one
PubChem CID121257350
Molecular FormulaC21H19ClFN7O2
Molecular Weight455.88 g/mol
Exact Mass455.13
IUPAC Name(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)-5-methylideneimidazolidin-2-one
SMILESC=c1/c(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)[nH]c(=O)n1CO
InChIInChI=1S/C21H19ClFN7O2/c1-11-16(27-21(32)29(11)10-31)6-12-9-24-30-19(25-14-3-4-14)8-18(28-20(12)30)26-17-7-13(22)2-5-15(17)23/h2,5-9,14,25,31H,1,3-4,10H2,(H,26,28)(H,27,32)/b16-6-
InChIKeyVWRZOHUSSFUWQG-SOFYXZRVSA-N
XLogP1.52
TPSA112.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)-5-methylideneimidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)-5-methylideneimidazolidin-2-one?
The IUPAC name of (4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)-5-methylideneimidazolidin-2-one (CID 121257350) is (4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)-5-methylideneimidazolidin-2-one.
What is the SMILES notation for (4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)-5-methylideneimidazolidin-2-one?
The canonical SMILES for (4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)-5-methylideneimidazolidin-2-one is C=c1/c(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)[nH]c(=O)n1CO.
What is the InChIKey of (4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)-5-methylideneimidazolidin-2-one?
The InChIKey is VWRZOHUSSFUWQG-SOFYXZRVSA-N. The full InChI is InChI=1S/C21H19ClFN7O2/c1-11-16(27-21(32)29(11)10-31)6-12-9-24-30-19(25-14-3-4-14)8-18(28-20(12)30)26-17-7-13(22)2-5-15(17)23/h2,5-9,14,25,31H,1,3-4,10H2,(H,26,28)(H,27,32)/b16-6-.
What are the key properties of (4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)-5-methylideneimidazolidin-2-one?
(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)-5-methylideneimidazolidin-2-one has a molecular weight of 455.88 g/mol, XLogP of 1.52, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)-5-methylideneimidazolidin-2-one is sourced from PubChem (CID 121257350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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