(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

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

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Related Compounds

[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate
CID 121257352
(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione;(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 158442867
4-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid
CID 67052181
(3E)-3-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196608
[3-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate
CID 67051440
(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methyl-5-methylidenepyrrolidin-2-one
CID 158283468
(4Z)-4-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
CID 121257302
5-[[5-(3-chloroanilino)-7-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one
CID 123294000
(3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196436
(3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196628
(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 58196580
(3E)-3-[[5-[(5-chloro-2-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196675

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).