1-[3-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C19H24N6O — CID 135361531

IUPAC1-[3-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2nncc(Nc3ccc(C(C)C)cc3)n2)C1
InChIInChI=1S/C19H24N6O/c1-4-18(26)25-10-9-16(12-25)22-19-23-17(11-20-24-19)21-15-7-5-14(6-8-15)13(2)3/h4-8,11,13,16H,1,9-10,12H2,2-3H3,(H2,21,22,23,24)
InChIKeyDUSIBQNYJABHEB-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.94
Rot. Bonds6

About 1-[3-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 135361531) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[3-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID135361531
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name1-[3-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2nncc(Nc3ccc(C(C)C)cc3)n2)C1
InChIInChI=1S/C19H24N6O/c1-4-18(26)25-10-9-16(12-25)22-19-23-17(11-20-24-19)21-15-7-5-14(6-8-15)13(2)3/h4-8,11,13,16H,1,9-10,12H2,2-3H3,(H2,21,22,23,24)
InChIKeyDUSIBQNYJABHEB-UHFFFAOYSA-N
XLogP2.94
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 135361531) is 1-[3-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2nncc(Nc3ccc(C(C)C)cc3)n2)C1.
What is the InChIKey of 1-[3-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is DUSIBQNYJABHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O/c1-4-18(26)25-10-9-16(12-25)22-19-23-17(11-20-24-19)21-15-7-5-14(6-8-15)13(2)3/h4-8,11,13,16H,1,9-10,12H2,2-3H3,(H2,21,22,23,24).
What are the key properties of 1-[3-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 352.44 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135361531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).