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

C22H19N9O2 — CID 58313779

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[(5-imidazol-1-yl-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(-n5ccnc5)cn4)nc23)C(=O)N1
InChIInChI=1S/C22H19N9O2/c32-20-8-13(22(33)29-20)7-14-10-25-31-19(26-15-1-2-15)9-18(28-21(14)31)27-17-4-3-16(11-24-17)30-6-5-23-12-30/h3-7,9-12,15,26H,1-2,8H2,(H,24,27,28)(H,29,32,33)/b13-7+
InChIKeyKXNMMTOVOVEHQI-NTUHNPAUSA-N
MW441.46 g/mol
LogP2.06
Rot. Bonds6

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

(3E)-3-[[7-(cyclopropylamino)-5-[(5-imidazol-1-yl-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313779) has the molecular formula C22H19N9O2 and a molecular weight of 441.46 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[(5-imidazol-1-yl-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[(5-imidazol-1-yl-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58313779
Molecular FormulaC22H19N9O2
Molecular Weight441.46 g/mol
Exact Mass441.17
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[(5-imidazol-1-yl-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(-n5ccnc5)cn4)nc23)C(=O)N1
InChIInChI=1S/C22H19N9O2/c32-20-8-13(22(33)29-20)7-14-10-25-31-19(26-15-1-2-15)9-18(28-21(14)31)27-17-4-3-16(11-24-17)30-6-5-23-12-30/h3-7,9-12,15,26H,1-2,8H2,(H,24,27,28)(H,29,32,33)/b13-7+
InChIKeyKXNMMTOVOVEHQI-NTUHNPAUSA-N
XLogP2.06
TPSA131.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[(5-imidazol-1-yl-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065651
(3E)-3-[[5-(2-chloro-4-pyrazol-1-ylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58315028
3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065632
(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-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314728
(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-[[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
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-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67051913
(3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196628

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[(5-imidazol-1-yl-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[(5-imidazol-1-yl-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58313779) is (3E)-3-[[7-(cyclopropylamino)-5-[(5-imidazol-1-yl-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[(5-imidazol-1-yl-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[(5-imidazol-1-yl-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(-n5ccnc5)cn4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[(5-imidazol-1-yl-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is KXNMMTOVOVEHQI-NTUHNPAUSA-N. The full InChI is InChI=1S/C22H19N9O2/c32-20-8-13(22(33)29-20)7-14-10-25-31-19(26-15-1-2-15)9-18(28-21(14)31)27-17-4-3-16(11-24-17)30-6-5-23-12-30/h3-7,9-12,15,26H,1-2,8H2,(H,24,27,28)(H,29,32,33)/b13-7+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[(5-imidazol-1-yl-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[(5-imidazol-1-yl-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 441.46 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-[(5-imidazol-1-yl-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).