4-[[4-cyclopropylimino-2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

C23H25N9O2 — CID 163765153

IUPAC4-[[4-cyclopropylimino-2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESO=c1[nH]c(O)c(C=c2cnn3/c(=N/C4CC4)nc(Nc4cccc(CN5CCCC5)c4)nc23)[nH]1
InChIInChI=1S/C23H25N9O2/c33-20-18(27-23(34)29-20)11-15-12-24-32-19(15)28-21(30-22(32)26-16-6-7-16)25-17-5-3-4-14(10-17)13-31-8-1-2-9-31/h3-5,10-12,16,33H,1-2,6-9,13H2,(H,25,26,30)(H2,27,29,34)
InChIKeyLRAVDJDFKKFIJY-UHFFFAOYSA-N
MW459.51 g/mol
LogP0.80
Rot. Bonds6

About 4-[[4-cyclopropylimino-2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

4-[[4-cyclopropylimino-2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (PubChem CID 163765153) has the molecular formula C23H25N9O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 4-[[4-cyclopropylimino-2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

Molecular Properties

Compound Name4-[[4-cyclopropylimino-2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
PubChem CID163765153
Molecular FormulaC23H25N9O2
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Name4-[[4-cyclopropylimino-2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESO=c1[nH]c(O)c(C=c2cnn3/c(=N/C4CC4)nc(Nc4cccc(CN5CCCC5)c4)nc23)[nH]1
InChIInChI=1S/C23H25N9O2/c33-20-18(27-23(34)29-20)11-15-12-24-32-19(15)28-21(30-22(32)26-16-6-7-16)25-17-5-3-4-14(10-17)13-31-8-1-2-9-31/h3-5,10-12,16,33H,1-2,6-9,13H2,(H,25,26,30)(H2,27,29,34)
InChIKeyLRAVDJDFKKFIJY-UHFFFAOYSA-N
XLogP0.80
TPSA139.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclopropylimino-2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The IUPAC name of 4-[[4-cyclopropylimino-2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (CID 163765153) is 4-[[4-cyclopropylimino-2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.
What is the SMILES notation for 4-[[4-cyclopropylimino-2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The canonical SMILES for 4-[[4-cyclopropylimino-2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is O=c1[nH]c(O)c(C=c2cnn3/c(=N/C4CC4)nc(Nc4cccc(CN5CCCC5)c4)nc23)[nH]1.
What is the InChIKey of 4-[[4-cyclopropylimino-2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The InChIKey is LRAVDJDFKKFIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O2/c33-20-18(27-23(34)29-20)11-15-12-24-32-19(15)28-21(30-22(32)26-16-6-7-16)25-17-5-3-4-14(10-17)13-31-8-1-2-9-31/h3-5,10-12,16,33H,1-2,6-9,13H2,(H,25,26,30)(H2,27,29,34).
What are the key properties of 4-[[4-cyclopropylimino-2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
4-[[4-cyclopropylimino-2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one has a molecular weight of 459.51 g/mol, XLogP of 0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclopropylimino-2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 163765153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).