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

C22H21ClN6O3 — CID 58196397

IUPAC(3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOc1cccc(Nc2cc(NCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1Cl
InChIInChI=1S/C22H21ClN6O3/c1-32-16-4-2-3-15(20(16)23)26-17-9-18(24-10-12-5-6-12)29-21(27-17)14(11-25-29)7-13-8-19(30)28-22(13)31/h2-4,7,9,11-12,24H,5-6,8,10H2,1H3,(H,26,27)(H,28,30,31)/b13-7+
InChIKeyPOJCVPHAPMERHN-NTUHNPAUSA-N
MW452.90 g/mol
LogP3.39
Rot. Bonds7

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

(3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196397) has the molecular formula C22H21ClN6O3 and a molecular weight of 452.90 g/mol. Its IUPAC name is (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196397
Molecular FormulaC22H21ClN6O3
Molecular Weight452.90 g/mol
Exact Mass452.14
IUPAC Name(3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOc1cccc(Nc2cc(NCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1Cl
InChIInChI=1S/C22H21ClN6O3/c1-32-16-4-2-3-15(20(16)23)26-17-9-18(24-10-12-5-6-12)29-21(27-17)14(11-25-29)7-13-8-19(30)28-22(13)31/h2-4,7,9,11-12,24H,5-6,8,10H2,1H3,(H,26,27)(H,28,30,31)/b13-7+
InChIKeyPOJCVPHAPMERHN-NTUHNPAUSA-N
XLogP3.39
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196397) is (3E)-3-[[5-(2-chloro-3-methoxyanilino)-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-3-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is COc1cccc(Nc2cc(NCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1Cl.
What is the InChIKey of (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is POJCVPHAPMERHN-NTUHNPAUSA-N. The full InChI is InChI=1S/C22H21ClN6O3/c1-32-16-4-2-3-15(20(16)23)26-17-9-18(24-10-12-5-6-12)29-21(27-17)14(11-25-29)7-13-8-19(30)28-22(13)31/h2-4,7,9,11-12,24H,5-6,8,10H2,1H3,(H,26,27)(H,28,30,31)/b13-7+.
What are the key properties of (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 452.90 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).