(3Z)-3-[[5-[3-(cyclopropylamino)-5-(N-methylanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C27H25N7O2 — CID 51038849

IUPAC(3Z)-3-[[5-[3-(cyclopropylamino)-5-(N-methylanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN(c1ccccc1)c1cc(Nc2ccn3ncc(/C=C4/CC(=O)NC4=O)c3n2)cc(NC2CC2)c1
InChIInChI=1S/C27H25N7O2/c1-33(22-5-3-2-4-6-22)23-14-20(29-19-7-8-19)13-21(15-23)30-24-9-10-34-26(31-24)18(16-28-34)11-17-12-25(35)32-27(17)36/h2-6,9-11,13-16,19,29H,7-8,12H2,1H3,(H,30,31)(H,32,35,36)/b17-11-
InChIKeyRLSRDYSNFKEJOQ-BOPFTXTBSA-N
MW479.54 g/mol
LogP4.24
Rot. Bonds7

About (3Z)-3-[[5-[3-(cyclopropylamino)-5-(N-methylanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3Z)-3-[[5-[3-(cyclopropylamino)-5-(N-methylanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 51038849) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is (3Z)-3-[[5-[3-(cyclopropylamino)-5-(N-methylanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3Z)-3-[[5-[3-(cyclopropylamino)-5-(N-methylanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID51038849
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name(3Z)-3-[[5-[3-(cyclopropylamino)-5-(N-methylanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN(c1ccccc1)c1cc(Nc2ccn3ncc(/C=C4/CC(=O)NC4=O)c3n2)cc(NC2CC2)c1
InChIInChI=1S/C27H25N7O2/c1-33(22-5-3-2-4-6-22)23-14-20(29-19-7-8-19)13-21(15-23)30-24-9-10-34-26(31-24)18(16-28-34)11-17-12-25(35)32-27(17)36/h2-6,9-11,13-16,19,29H,7-8,12H2,1H3,(H,30,31)(H,32,35,36)/b17-11-
InChIKeyRLSRDYSNFKEJOQ-BOPFTXTBSA-N
XLogP4.24
TPSA103.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.24
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'}

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Related Compounds

(3Z)-3-[[5-[3-(cyclopropylamino)-5-(3,4-difluoroanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 51038852
(3Z)-3-[[5-[3-(cyclopropylamino)-5-(pyridin-3-ylmethylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 51037330
(3Z)-3-[[5-[3-[(2-chloro-4-fluorophenyl)methylamino]-5-(cyclopropylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 51036903
(3E)-3-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 59635518
3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065632
3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065651
(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196433
(3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196436
(3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196628
(3E)-3-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314364
(3E)-3-[[5-(3-chloro-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196474
(3E)-3-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314501

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[5-[3-(cyclopropylamino)-5-(N-methylanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3Z)-3-[[5-[3-(cyclopropylamino)-5-(N-methylanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 51038849) is (3Z)-3-[[5-[3-(cyclopropylamino)-5-(N-methylanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3Z)-3-[[5-[3-(cyclopropylamino)-5-(N-methylanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3Z)-3-[[5-[3-(cyclopropylamino)-5-(N-methylanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CN(c1ccccc1)c1cc(Nc2ccn3ncc(/C=C4/CC(=O)NC4=O)c3n2)cc(NC2CC2)c1.
What is the InChIKey of (3Z)-3-[[5-[3-(cyclopropylamino)-5-(N-methylanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is RLSRDYSNFKEJOQ-BOPFTXTBSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-33(22-5-3-2-4-6-22)23-14-20(29-19-7-8-19)13-21(15-23)30-24-9-10-34-26(31-24)18(16-28-34)11-17-12-25(35)32-27(17)36/h2-6,9-11,13-16,19,29H,7-8,12H2,1H3,(H,30,31)(H,32,35,36)/b17-11-.
What are the key properties of (3Z)-3-[[5-[3-(cyclopropylamino)-5-(N-methylanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3Z)-3-[[5-[3-(cyclopropylamino)-5-(N-methylanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 479.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[5-[3-(cyclopropylamino)-5-(N-methylanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 51038849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).