(3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C22H20ClFN6O2 — CID 58196446

IUPAC(3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCc1cc(Nc2cc(NCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c(Cl)cc1F
InChIInChI=1S/C22H20ClFN6O2/c1-11-4-17(15(23)7-16(11)24)27-18-8-19(25-9-12-2-3-12)30-21(28-18)14(10-26-30)5-13-6-20(31)29-22(13)32/h4-5,7-8,10,12,25H,2-3,6,9H2,1H3,(H,27,28)(H,29,31,32)/b13-5+
InChIKeyHBBYDEMDKMIVGY-WLRTZDKTSA-N
MW454.89 g/mol
LogP3.83
Rot. Bonds6

About (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196446) has the molecular formula C22H20ClFN6O2 and a molecular weight of 454.89 g/mol. Its IUPAC name is (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196446
Molecular FormulaC22H20ClFN6O2
Molecular Weight454.89 g/mol
Exact Mass454.13
IUPAC Name(3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCc1cc(Nc2cc(NCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c(Cl)cc1F
InChIInChI=1S/C22H20ClFN6O2/c1-11-4-17(15(23)7-16(11)24)27-18-8-19(25-9-12-2-3-12)30-21(28-18)14(10-26-30)5-13-6-20(31)29-22(13)32/h4-5,7-8,10,12,25H,2-3,6,9H2,1H3,(H,27,28)(H,29,31,32)/b13-5+
InChIKeyHBBYDEMDKMIVGY-WLRTZDKTSA-N
XLogP3.83
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 53.83
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'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196446) is (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is Cc1cc(Nc2cc(NCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c(Cl)cc1F.
What is the InChIKey of (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is HBBYDEMDKMIVGY-WLRTZDKTSA-N. The full InChI is InChI=1S/C22H20ClFN6O2/c1-11-4-17(15(23)7-16(11)24)27-18-8-19(25-9-12-2-3-12)30-21(28-18)14(10-26-30)5-13-6-20(31)29-22(13)32/h4-5,7-8,10,12,25H,2-3,6,9H2,1H3,(H,27,28)(H,29,31,32)/b13-5+.
What are the key properties of (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 454.89 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).