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

C21H20ClN7O2 — CID 121257302

IUPAC(4Z)-4-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
SMILESC=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(OC)c3Cl)nc12
InChIInChI=1S/C21H20ClN7O2/c1-11-15(27-21(30)24-11)8-12-10-23-29-18(25-13-6-7-13)9-17(28-20(12)29)26-14-4-3-5-16(31-2)19(14)22/h3-5,8-10,13,25H,1,6-7H2,2H3,(H,26,28)(H2,24,27,30)/b15-8-
InChIKeyJQFSIQFYYSOMLB-NVNXTCNLSA-N
MW437.89 g/mol
LogP1.96
Rot. Bonds6

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

(4Z)-4-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one (PubChem CID 121257302) has the molecular formula C21H20ClN7O2 and a molecular weight of 437.89 g/mol. Its IUPAC name is (4Z)-4-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one.

Molecular Properties

Compound Name(4Z)-4-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
PubChem CID121257302
Molecular FormulaC21H20ClN7O2
Molecular Weight437.89 g/mol
Exact Mass437.14
IUPAC Name(4Z)-4-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
SMILESC=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(OC)c3Cl)nc12
InChIInChI=1S/C21H20ClN7O2/c1-11-15(27-21(30)24-11)8-12-10-23-29-18(25-13-6-7-13)9-17(28-20(12)29)26-14-4-3-5-16(31-2)19(14)22/h3-5,8-10,13,25H,1,6-7H2,2H3,(H,26,28)(H2,24,27,30)/b15-8-
InChIKeyJQFSIQFYYSOMLB-NVNXTCNLSA-N
XLogP1.96
TPSA112.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one?
The IUPAC name of (4Z)-4-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one (CID 121257302) is (4Z)-4-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one.
What is the SMILES notation for (4Z)-4-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one?
The canonical SMILES for (4Z)-4-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one is C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(OC)c3Cl)nc12.
What is the InChIKey of (4Z)-4-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one?
The InChIKey is JQFSIQFYYSOMLB-NVNXTCNLSA-N. The full InChI is InChI=1S/C21H20ClN7O2/c1-11-15(27-21(30)24-11)8-12-10-23-29-18(25-13-6-7-13)9-17(28-20(12)29)26-14-4-3-5-16(31-2)19(14)22/h3-5,8-10,13,25H,1,6-7H2,2H3,(H,26,28)(H2,24,27,30)/b15-8-.
What are the key properties of (4Z)-4-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one?
(4Z)-4-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one has a molecular weight of 437.89 g/mol, XLogP of 1.96, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one is sourced from PubChem (CID 121257302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).