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

C22H21ClN6O2 — CID 67065644

IUPAC3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCc1ccc(Cl)cc1Nc1cc(NCC2CC2)n2ncc(C=C3CC(=O)NC3=O)c2n1
InChIInChI=1S/C22H21ClN6O2/c1-12-2-5-16(23)8-17(12)26-18-9-19(24-10-13-3-4-13)29-21(27-18)15(11-25-29)6-14-7-20(30)28-22(14)31/h2,5-6,8-9,11,13,24H,3-4,7,10H2,1H3,(H,26,27)(H,28,30,31)
InChIKeyIBGOKGJFNYNXGL-UHFFFAOYSA-N
MW436.90 g/mol
LogP3.69
Rot. Bonds6

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

3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 67065644) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is 3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID67065644
Molecular FormulaC22H21ClN6O2
Molecular Weight436.90 g/mol
Exact Mass436.14
IUPAC Name3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCc1ccc(Cl)cc1Nc1cc(NCC2CC2)n2ncc(C=C3CC(=O)NC3=O)c2n1
InChIInChI=1S/C22H21ClN6O2/c1-12-2-5-16(23)8-17(12)26-18-9-19(24-10-13-3-4-13)29-21(27-18)15(11-25-29)6-14-7-20(30)28-22(14)31/h2,5-6,8-9,11,13,24H,3-4,7,10H2,1H3,(H,26,27)(H,28,30,31)
InChIKeyIBGOKGJFNYNXGL-UHFFFAOYSA-N
XLogP3.69
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.69
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 3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 67065644) is 3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is Cc1ccc(Cl)cc1Nc1cc(NCC2CC2)n2ncc(C=C3CC(=O)NC3=O)c2n1.
What is the InChIKey of 3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is IBGOKGJFNYNXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-12-2-5-16(23)8-17(12)26-18-9-19(24-10-13-3-4-13)29-21(27-18)15(11-25-29)6-14-7-20(30)28-22(14)31/h2,5-6,8-9,11,13,24H,3-4,7,10H2,1H3,(H,26,27)(H,28,30,31).
What are the key properties of 3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 436.90 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 67065644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).