(2S,3S)-3-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol

C22H27N7O4 — CID 70350188

IUPAC(2S,3S)-3-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol
SMILESCC(C)c1cnn2c(NCc3ccc(-c4ccoc4)nc3)nc(N[C@@H](CO)[C@H](O)CO)nc12
InChIInChI=1S/C22H27N7O4/c1-13(2)16-9-25-29-20(16)27-21(26-18(10-30)19(32)11-31)28-22(29)24-8-14-3-4-17(23-7-14)15-5-6-33-12-15/h3-7,9,12-13,18-19,30-32H,8,10-11H2,1-2H3,(H2,24,26,27,28)/t18-,19+/m0/s1
InChIKeyYRTHEQKWLOCQRQ-RBUKOAKNSA-N
MW453.50 g/mol
LogP1.64
Rot. Bonds10

About (2S,3S)-3-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol

(2S,3S)-3-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol (PubChem CID 70350188) has the molecular formula C22H27N7O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is (2S,3S)-3-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol.

Molecular Properties

Compound Name(2S,3S)-3-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol
PubChem CID70350188
Molecular FormulaC22H27N7O4
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Name(2S,3S)-3-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol
SMILESCC(C)c1cnn2c(NCc3ccc(-c4ccoc4)nc3)nc(N[C@@H](CO)[C@H](O)CO)nc12
InChIInChI=1S/C22H27N7O4/c1-13(2)16-9-25-29-20(16)27-21(26-18(10-30)19(32)11-31)28-22(29)24-8-14-3-4-17(23-7-14)15-5-6-33-12-15/h3-7,9,12-13,18-19,30-32H,8,10-11H2,1-2H3,(H2,24,26,27,28)/t18-,19+/m0/s1
InChIKeyYRTHEQKWLOCQRQ-RBUKOAKNSA-N
XLogP1.64
TPSA153.86 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 51.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S,3S)-3-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[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 (2S,3S)-3-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol?
The IUPAC name of (2S,3S)-3-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol (CID 70350188) is (2S,3S)-3-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol.
What is the SMILES notation for (2S,3S)-3-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol?
The canonical SMILES for (2S,3S)-3-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol is CC(C)c1cnn2c(NCc3ccc(-c4ccoc4)nc3)nc(N[C@@H](CO)[C@H](O)CO)nc12.
What is the InChIKey of (2S,3S)-3-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol?
The InChIKey is YRTHEQKWLOCQRQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H27N7O4/c1-13(2)16-9-25-29-20(16)27-21(26-18(10-30)19(32)11-31)28-22(29)24-8-14-3-4-17(23-7-14)15-5-6-33-12-15/h3-7,9,12-13,18-19,30-32H,8,10-11H2,1-2H3,(H2,24,26,27,28)/t18-,19+/m0/s1.
What are the key properties of (2S,3S)-3-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol?
(2S,3S)-3-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol has a molecular weight of 453.50 g/mol, XLogP of 1.64, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol is sourced from PubChem (CID 70350188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).