(3E)-3-[[5-[[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-3-yl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C21H20ClFN6O2 — CID 163698492

IUPAC(3E)-3-[[5-[[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-3-yl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESC=C/C(F)=C(Cl)\C(=C/C)Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C21H20ClFN6O2/c1-3-14(23)19(22)15(4-2)26-16-9-17(25-13-5-6-13)29-20(27-16)12(10-24-29)7-11-8-18(30)28-21(11)31/h3-4,7,9-10,13,25H,1,5-6,8H2,2H3,(H,26,27)(H,28,30,31)/b11-7+,15-4+,19-14-
InChIKeyJYXVAXOCYBGQEB-FYGXPUHFSA-N
MW442.88 g/mol
LogP3.66
Rot. Bonds7

About (3E)-3-[[5-[[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-3-yl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-[[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-3-yl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 163698492) has the molecular formula C21H20ClFN6O2 and a molecular weight of 442.88 g/mol. Its IUPAC name is (3E)-3-[[5-[[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-3-yl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-[[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-3-yl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID163698492
Molecular FormulaC21H20ClFN6O2
Molecular Weight442.88 g/mol
Exact Mass442.13
IUPAC Name(3E)-3-[[5-[[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-3-yl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESC=C/C(F)=C(Cl)\C(=C/C)Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C21H20ClFN6O2/c1-3-14(23)19(22)15(4-2)26-16-9-17(25-13-5-6-13)29-20(27-16)12(10-24-29)7-11-8-18(30)28-21(11)31/h3-4,7,9-10,13,25H,1,5-6,8H2,2H3,(H,26,27)(H,28,30,31)/b11-7+,15-4+,19-14-
InChIKeyJYXVAXOCYBGQEB-FYGXPUHFSA-N
XLogP3.66
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196433
(3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196438
(3E)-3-[[4-(cyclopropylamino)-2-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196492
(3E)-3-[[2-(3-fluoropyrrolidin-1-yl)-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196504
(3E)-3-[[2-(cyclopropylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196529
(3E)-3-[[2-(1-cyclopropylethylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196551
(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196585
(3E)-3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196598
(4E)-4-[[2-(dimethylamino)-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 58196622
(4E)-4-[[4-(cyclopropylamino)-2-[(3S)-3-fluorocyclopentyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 58196666
(3E)-3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196737
(4E)-4-[[2-(cyclopropylamino)-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 58196763

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-[[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-3-yl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-[[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-3-yl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 163698492) is (3E)-3-[[5-[[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-3-yl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-[[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-3-yl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-[[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-3-yl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is C=C/C(F)=C(Cl)\C(=C/C)Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.
What is the InChIKey of (3E)-3-[[5-[[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-3-yl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is JYXVAXOCYBGQEB-FYGXPUHFSA-N. The full InChI is InChI=1S/C21H20ClFN6O2/c1-3-14(23)19(22)15(4-2)26-16-9-17(25-13-5-6-13)29-20(27-16)12(10-24-29)7-11-8-18(30)28-21(11)31/h3-4,7,9-10,13,25H,1,5-6,8H2,2H3,(H,26,27)(H,28,30,31)/b11-7+,15-4+,19-14-.
What are the key properties of (3E)-3-[[5-[[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-3-yl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-[[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-3-yl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 442.88 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-[[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-3-yl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 163698492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).