(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol

C23H27N7O3 — CID 70222820

IUPAC(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol
SMILESCCc1cnn2c(NCc3ccc(-c4cccnc4)cc3)nc(N[C@@H](CO)[C@@H](O)CO)nc12
InChIInChI=1S/C23H27N7O3/c1-2-16-12-26-30-21(16)28-22(27-19(13-31)20(33)14-32)29-23(30)25-10-15-5-7-17(8-6-15)18-4-3-9-24-11-18/h3-9,11-12,19-20,31-33H,2,10,13-14H2,1H3,(H2,25,27,28,29)/t19-,20-/m0/s1
InChIKeyCHFNSVLRWUMBGX-PMACEKPBSA-N
MW449.52 g/mol
LogP1.49
Rot. Bonds10

About (2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol

(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol (PubChem CID 70222820) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is (2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol.

Molecular Properties

Compound Name(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol
PubChem CID70222820
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol
SMILESCCc1cnn2c(NCc3ccc(-c4cccnc4)cc3)nc(N[C@@H](CO)[C@@H](O)CO)nc12
InChIInChI=1S/C23H27N7O3/c1-2-16-12-26-30-21(16)28-22(27-19(13-31)20(33)14-32)29-23(30)25-10-15-5-7-17(8-6-15)18-4-3-9-24-11-18/h3-9,11-12,19-20,31-33H,2,10,13-14H2,1H3,(H2,25,27,28,29)/t19-,20-/m0/s1
InChIKeyCHFNSVLRWUMBGX-PMACEKPBSA-N
XLogP1.49
TPSA140.72 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol?
The IUPAC name of (2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol (CID 70222820) is (2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol.
What is the SMILES notation for (2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol?
The canonical SMILES for (2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol is CCc1cnn2c(NCc3ccc(-c4cccnc4)cc3)nc(N[C@@H](CO)[C@@H](O)CO)nc12.
What is the InChIKey of (2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol?
The InChIKey is CHFNSVLRWUMBGX-PMACEKPBSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-2-16-12-26-30-21(16)28-22(27-19(13-31)20(33)14-32)29-23(30)25-10-15-5-7-17(8-6-15)18-4-3-9-24-11-18/h3-9,11-12,19-20,31-33H,2,10,13-14H2,1H3,(H2,25,27,28,29)/t19-,20-/m0/s1.
What are the key properties of (2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol?
(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol has a molecular weight of 449.52 g/mol, XLogP of 1.49, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol is sourced from PubChem (CID 70222820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).