(3E)-3-[[7-(cyclopropylamino)-5-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;methane

C20H26N6O2 — CID 160851334

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;methane
SMILESC.C[C@@H](Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)C1CC1
InChIInChI=1S/C19H22N6O2.CH4/c1-10(11-2-3-11)21-15-8-16(22-14-4-5-14)25-18(23-15)13(9-20-25)6-12-7-17(26)24-19(12)27;/h6,8-11,14,22H,2-5,7H2,1H3,(H,21,23)(H,24,26,27);1H4/b12-6+;/t10-;/m1./s1
InChIKeySJHLBYAHYTWBNU-XMXJIAKPSA-N
MW382.47 g/mol
LogP2.58
Rot. Bonds6

About (3E)-3-[[7-(cyclopropylamino)-5-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;methane

(3E)-3-[[7-(cyclopropylamino)-5-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;methane (PubChem CID 160851334) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;methane.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;methane
PubChem CID160851334
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;methane
SMILESC.C[C@@H](Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)C1CC1
InChIInChI=1S/C19H22N6O2.CH4/c1-10(11-2-3-11)21-15-8-16(22-14-4-5-14)25-18(23-15)13(9-20-25)6-12-7-17(26)24-19(12)27;/h6,8-11,14,22H,2-5,7H2,1H3,(H,21,23)(H,24,26,27);1H4/b12-6+;/t10-;/m1./s1
InChIKeySJHLBYAHYTWBNU-XMXJIAKPSA-N
XLogP2.58
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 52.58
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-[[7-(cyclopropylamino)-5-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;methane with MolForge

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Related Compounds

(3E)-3-[[5-[1-(3-chlorophenyl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 148922033
(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
3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065651
N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclopropanecarboxamide
CID 58314215
(3E)-3-[[5-amino-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314829
3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065632
(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
ethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate
CID 58313848
(3E)-3-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196608
(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
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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;methane?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;methane (CID 160851334) is (3E)-3-[[7-(cyclopropylamino)-5-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;methane.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;methane?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;methane is C.C[C@@H](Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)C1CC1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;methane?
The InChIKey is SJHLBYAHYTWBNU-XMXJIAKPSA-N. The full InChI is InChI=1S/C19H22N6O2.CH4/c1-10(11-2-3-11)21-15-8-16(22-14-4-5-14)25-18(23-15)13(9-20-25)6-12-7-17(26)24-19(12)27;/h6,8-11,14,22H,2-5,7H2,1H3,(H,21,23)(H,24,26,27);1H4/b12-6+;/t10-;/m1./s1.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;methane?
(3E)-3-[[7-(cyclopropylamino)-5-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;methane has a molecular weight of 382.47 g/mol, XLogP of 2.58, 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-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;methane is sourced from PubChem (CID 160851334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).