(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C21H26N6O2 — CID 58313881

IUPAC(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESNC1CCC(Nc2cc(CC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1
InChIInChI=1S/C21H26N6O2/c22-15-3-5-16(6-4-15)24-18-10-17(7-12-1-2-12)27-20(25-18)14(11-23-27)8-13-9-19(28)26-21(13)29/h8,10-12,15-16H,1-7,9,22H2,(H,24,25)(H,26,28,29)/b13-8+
InChIKeyMFTOBHMLHLSOFA-MDWZMJQESA-N
MW394.48 g/mol
LogP1.79
Rot. Bonds5

About (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313881) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58313881
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESNC1CCC(Nc2cc(CC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1
InChIInChI=1S/C21H26N6O2/c22-15-3-5-16(6-4-15)24-18-10-17(7-12-1-2-12)27-20(25-18)14(11-23-27)8-13-9-19(28)26-21(13)29/h8,10-12,15-16H,1-7,9,22H2,(H,24,25)(H,26,28,29)/b13-8+
InChIKeyMFTOBHMLHLSOFA-MDWZMJQESA-N
XLogP1.79
TPSA114.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.79
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'}

Analyze (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 158750444
2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide
CID 58314692
(3E)-3-[[5-amino-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314829
(3E)-3-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314340
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-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314364
(3E)-3-[[5-[(2-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196799
N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclopropanecarboxamide
CID 58314215
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
(3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196436
(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196831

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58313881) is (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is NC1CCC(Nc2cc(CC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.
What is the InChIKey of (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is MFTOBHMLHLSOFA-MDWZMJQESA-N. The full InChI is InChI=1S/C21H26N6O2/c22-15-3-5-16(6-4-15)24-18-10-17(7-12-1-2-12)27-20(25-18)14(11-23-27)8-13-9-19(28)26-21(13)29/h8,10-12,15-16H,1-7,9,22H2,(H,24,25)(H,26,28,29)/b13-8+.
What are the key properties of (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 394.48 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).