(2S)-2-[[4-[[4-(furan-2-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol

C23H28N6O2 — CID 70220214

IUPAC(2S)-2-[[4-[[4-(furan-2-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1nc(NCc2ccc(-c3ccco3)cc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C23H28N6O2/c1-4-18(14-30)26-22-27-21-19(15(2)3)13-25-29(21)23(28-22)24-12-16-7-9-17(10-8-16)20-6-5-11-31-20/h5-11,13,15,18,30H,4,12,14H2,1-3H3,(H2,24,26,27,28)/t18-/m0/s1
InChIKeySMJKZNCDRJQURP-SFHVURJKSA-N
MW420.52 g/mol
LogP4.30
Rot. Bonds9

About (2S)-2-[[4-[[4-(furan-2-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol

(2S)-2-[[4-[[4-(furan-2-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol (PubChem CID 70220214) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is (2S)-2-[[4-[[4-(furan-2-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[4-[[4-(furan-2-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol
PubChem CID70220214
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name(2S)-2-[[4-[[4-(furan-2-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1nc(NCc2ccc(-c3ccco3)cc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C23H28N6O2/c1-4-18(14-30)26-22-27-21-19(15(2)3)13-25-29(21)23(28-22)24-12-16-7-9-17(10-8-16)20-6-5-11-31-20/h5-11,13,15,18,30H,4,12,14H2,1-3H3,(H2,24,26,27,28)/t18-/m0/s1
InChIKeySMJKZNCDRJQURP-SFHVURJKSA-N
XLogP4.30
TPSA100.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[4-[[4-(furan-2-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[4-(furan-2-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol?
The IUPAC name of (2S)-2-[[4-[[4-(furan-2-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol (CID 70220214) is (2S)-2-[[4-[[4-(furan-2-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[4-[[4-(furan-2-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2S)-2-[[4-[[4-(furan-2-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol is CC[C@@H](CO)Nc1nc(NCc2ccc(-c3ccco3)cc2)n2ncc(C(C)C)c2n1.
What is the InChIKey of (2S)-2-[[4-[[4-(furan-2-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol?
The InChIKey is SMJKZNCDRJQURP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-4-18(14-30)26-22-27-21-19(15(2)3)13-25-29(21)23(28-22)24-12-16-7-9-17(10-8-16)20-6-5-11-31-20/h5-11,13,15,18,30H,4,12,14H2,1-3H3,(H2,24,26,27,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[[4-[[4-(furan-2-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol?
(2S)-2-[[4-[[4-(furan-2-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol has a molecular weight of 420.52 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[4-(furan-2-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 70220214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).