5-[[5-(3-chloroanilino)-7-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one

C24H27ClN8O2 — CID 123294000

IUPAC5-[[5-(3-chloroanilino)-7-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one
SMILESC=c1[nH]c(=O)c(=Cc2cnn3c(NC4CCN(CCO)CC4)cc(Nc4cccc(Cl)c4)nc23)[nH]1
InChIInChI=1S/C24H27ClN8O2/c1-15-27-20(24(35)28-15)11-16-14-26-33-22(30-18-5-7-32(8-6-18)9-10-34)13-21(31-23(16)33)29-19-4-2-3-17(25)12-19/h2-4,11-14,18,27,30,34H,1,5-10H2,(H,28,35)(H,29,31)
InChIKeyVPQNHYPTDOGUEM-UHFFFAOYSA-N
MW494.99 g/mol
LogP1.25
Rot. Bonds7

About 5-[[5-(3-chloroanilino)-7-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one

5-[[5-(3-chloroanilino)-7-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one (PubChem CID 123294000) has the molecular formula C24H27ClN8O2 and a molecular weight of 494.99 g/mol. Its IUPAC name is 5-[[5-(3-chloroanilino)-7-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[[5-(3-chloroanilino)-7-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one
PubChem CID123294000
Molecular FormulaC24H27ClN8O2
Molecular Weight494.99 g/mol
Exact Mass494.19
IUPAC Name5-[[5-(3-chloroanilino)-7-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one
SMILESC=c1[nH]c(=O)c(=Cc2cnn3c(NC4CCN(CCO)CC4)cc(Nc4cccc(Cl)c4)nc23)[nH]1
InChIInChI=1S/C24H27ClN8O2/c1-15-27-20(24(35)28-15)11-16-14-26-33-22(30-18-5-7-32(8-6-18)9-10-34)13-21(31-23(16)33)29-19-4-2-3-17(25)12-19/h2-4,11-14,18,27,30,34H,1,5-10H2,(H,28,35)(H,29,31)
InChIKeyVPQNHYPTDOGUEM-UHFFFAOYSA-N
XLogP1.25
TPSA126.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.99
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(3E)-3-[[5-(3-chloroanilino)-7-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314885
(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
(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-hydroxypropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314403
tert-butyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 58313749
(3E)-3-[[5-(3-chloroanilino)-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 157234738
(4Z)-4-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
CID 121257302
[(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-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314443
(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196433
tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate
CID 121257349
(3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196628
3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065634

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-chloroanilino)-7-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one?
The IUPAC name of 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) is 5-[[5-(3-chloroanilino)-7-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one.
What is the SMILES notation for 5-[[5-(3-chloroanilino)-7-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one?
The canonical SMILES for 5-[[5-(3-chloroanilino)-7-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one is C=c1[nH]c(=O)c(=Cc2cnn3c(NC4CCN(CCO)CC4)cc(Nc4cccc(Cl)c4)nc23)[nH]1.
What is the InChIKey of 5-[[5-(3-chloroanilino)-7-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one?
The InChIKey is VPQNHYPTDOGUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8O2/c1-15-27-20(24(35)28-15)11-16-14-26-33-22(30-18-5-7-32(8-6-18)9-10-34)13-21(31-23(16)33)29-19-4-2-3-17(25)12-19/h2-4,11-14,18,27,30,34H,1,5-10H2,(H,28,35)(H,29,31).
What are the key properties of 5-[[5-(3-chloroanilino)-7-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one?
5-[[5-(3-chloroanilino)-7-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one has a molecular weight of 494.99 g/mol, XLogP of 1.25, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-chloroanilino)-7-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one is sourced from PubChem (CID 123294000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).