(3E)-3-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C22H22N6O2 — CID 58314364

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCc1ccccc1CNc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C22H22N6O2/c1-13-4-2-3-5-14(13)11-23-18-10-19(25-17-6-7-17)28-21(26-18)16(12-24-28)8-15-9-20(29)27-22(15)30/h2-5,8,10,12,17,25H,6-7,9,11H2,1H3,(H,23,26)(H,27,29,30)/b15-8+
InChIKeyYEDHHWUIESRSKW-OVCLIPMQSA-N
MW402.46 g/mol
LogP2.65
Rot. Bonds6

About (3E)-3-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314364) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314364
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCc1ccccc1CNc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C22H22N6O2/c1-13-4-2-3-5-14(13)11-23-18-10-19(25-17-6-7-17)28-21(26-18)16(12-24-28)8-15-9-20(29)27-22(15)30/h2-5,8,10,12,17,25H,6-7,9,11H2,1H3,(H,23,26)(H,27,29,30)/b15-8+
InChIKeyYEDHHWUIESRSKW-OVCLIPMQSA-N
XLogP2.65
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.65
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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Related Compounds

(3E)-3-[[5-[(2-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196799
(3E)-3-[[5-[(3-chloro-2-methylphenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58315146
(3E)-3-[[7-(cyclopropylamino)-5-[(2-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58313705
(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196831
3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065634
(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196545
(3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196436
(4E)-4-[[7-(cyclopropylamino)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 158715773
(4E)-4-[[7-(cyclopropylamino)-5-[[4-fluoro-2-(2-methylphenyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 158980540
(3E)-3-[[7-(cyclopropylamino)-5-[1-(3-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314243
ethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate
CID 58313848
3-[[7-(cyclopropylamino)-5-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065718

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314364) is (3E)-3-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is Cc1ccccc1CNc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is YEDHHWUIESRSKW-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-13-4-2-3-5-14(13)11-23-18-10-19(25-17-6-7-17)28-21(26-18)16(12-24-28)8-15-9-20(29)27-22(15)30/h2-5,8,10,12,17,25H,6-7,9,11H2,1H3,(H,23,26)(H,27,29,30)/b15-8+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 402.46 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).