(3E)-3-[[4-(cyclopropylamino)-2-[methyl-[(1R)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C22H23N7O2 — CID 58315105

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[methyl-[(1R)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESC[C@H](c1ccccc1)N(C)c1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C22H23N7O2/c1-13(14-6-4-3-5-7-14)28(2)21-26-19-16(10-15-11-18(30)25-20(15)31)12-23-29(19)22(27-21)24-17-8-9-17/h3-7,10,12-13,17H,8-9,11H2,1-2H3,(H,24,26,27)(H,25,30,31)/b15-10+/t13-/m1/s1
InChIKeyIAQAOETZTAKVIP-QQFZQELXSA-N
MW417.47 g/mol
LogP2.33
Rot. Bonds6

About (3E)-3-[[4-(cyclopropylamino)-2-[methyl-[(1R)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[methyl-[(1R)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58315105) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[methyl-[(1R)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-[methyl-[(1R)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58315105
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[methyl-[(1R)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESC[C@H](c1ccccc1)N(C)c1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C22H23N7O2/c1-13(14-6-4-3-5-7-14)28(2)21-26-19-16(10-15-11-18(30)25-20(15)31)12-23-29(19)22(27-21)24-17-8-9-17/h3-7,10,12-13,17H,8-9,11H2,1-2H3,(H,24,26,27)(H,25,30,31)/b15-10+/t13-/m1/s1
InChIKeyIAQAOETZTAKVIP-QQFZQELXSA-N
XLogP2.33
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3E)-3-[[4-(cyclopropylamino)-2-[methyl-[(1R)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

N-[5-[[7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]acetamide
CID 73346024
N-(11-methyl-4-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl)-2-phenylacetamide
CID 46206467
N-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-2,3-dihydroindol-6-yl]acetamide
CID 57384040
(R)-N-tert-butyl-5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49869798
N-cyclopropyl-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49870069
N-cyclobutyl-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49870070
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(1-fluoro-2-methylpropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500224
N-(cyanomethyl)-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 86766705
US9782415, Example 39
CID 87177917
US10829492, Example 3
CID 134480280
US10829492, Example 51
CID 134480319
US10829492, Example 19
CID 134480328

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[methyl-[(1R)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[methyl-[(1R)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58315105) is (3E)-3-[[4-(cyclopropylamino)-2-[methyl-[(1R)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[4-(cyclopropylamino)-2-[methyl-[(1R)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[methyl-[(1R)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is C[C@H](c1ccccc1)N(C)c1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[methyl-[(1R)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is IAQAOETZTAKVIP-QQFZQELXSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-13(14-6-4-3-5-7-14)28(2)21-26-19-16(10-15-11-18(30)25-20(15)31)12-23-29(19)22(27-21)24-17-8-9-17/h3-7,10,12-13,17H,8-9,11H2,1-2H3,(H,24,26,27)(H,25,30,31)/b15-10+/t13-/m1/s1.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[methyl-[(1R)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[methyl-[(1R)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 417.47 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-[methyl-[(1R)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58315105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).