(2R)-3-methyl-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol;(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;(2S,3S)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol

C70H86N18O5S3 — CID 157058386

IUPAC(2R)-3-methyl-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol;(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;(2S,3S)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol
SMILESCC(C)c1cnn2c(NCc3ccc(-c4cccs4)cc3)nc(N[C@H](CO)[C@@H](C)O)nc12.CC(C)c1cnn2c(NCc3ccc(-c4ccsc4)cc3)nc(N[C@@H](CO)C(C)C)nc12.CC(C)c1cnn2c(NCc3ccc(-c4ccsc4)cc3)nc(N[C@@H](CO)[C@H](C)O)nc12
InChIInChI=1S/C24H30N6OS.2C23H28N6O2S/c1-15(2)20-12-26-30-22(20)28-23(27-21(13-31)16(3)4)29-24(30)25-11-17-5-7-18(8-6-17)19-9-10-32-14-19;1-14(2)19-11-25-29-21(19)27-22(26-20(12-30)15(3)31)28-23(29)24-10-16-4-6-17(7-5-16)18-8-9-32-13-18;1-14(2)18-12-25-29-21(18)27-22(26-19(13-30)15(3)31)28-23(29)24-11-16-6-8-17(9-7-16)20-5-4-10-32-20/h5-10,12,14-16,21,31H,11,13H2,1-4H3,(H2,25,27,28,29);4-9,11,13-15,20,30-31H,10,12H2,1-3H3,(H2,24,26,27,28);4-10,12,14-15,19,30-31H,11,13H2,1-3H3,(H2,24,26,27,28)/t21-;15-,20-;15-,19-/m001/s1
InChIKeyABAGCZFMBXFMHR-BQPYGEHCSA-N
MW1355.78 g/mol
LogP12.50
Rot. Bonds27

About (2R)-3-methyl-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol;(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;(2S,3S)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol

(2R)-3-methyl-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol;(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;(2S,3S)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol (PubChem CID 157058386) has the molecular formula C70H86N18O5S3 and a molecular weight of 1355.78 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol;(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;(2S,3S)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol;(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;(2S,3S)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol
PubChem CID157058386
Molecular FormulaC70H86N18O5S3
Molecular Weight1355.78 g/mol
Exact Mass1354.62
IUPAC Name(2R)-3-methyl-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol;(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;(2S,3S)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol
SMILESCC(C)c1cnn2c(NCc3ccc(-c4cccs4)cc3)nc(N[C@H](CO)[C@@H](C)O)nc12.CC(C)c1cnn2c(NCc3ccc(-c4ccsc4)cc3)nc(N[C@@H](CO)C(C)C)nc12.CC(C)c1cnn2c(NCc3ccc(-c4ccsc4)cc3)nc(N[C@@H](CO)[C@H](C)O)nc12
InChIInChI=1S/C24H30N6OS.2C23H28N6O2S/c1-15(2)20-12-26-30-22(20)28-23(27-21(13-31)16(3)4)29-24(30)25-11-17-5-7-18(8-6-17)19-9-10-32-14-19;1-14(2)19-11-25-29-21(19)27-22(26-20(12-30)15(3)31)28-23(29)24-10-16-4-6-17(7-5-16)18-8-9-32-13-18;1-14(2)18-12-25-29-21(18)27-22(26-19(13-30)15(3)31)28-23(29)24-11-16-6-8-17(9-7-16)20-5-4-10-32-20/h5-10,12,14-16,21,31H,11,13H2,1-4H3,(H2,25,27,28,29);4-9,11,13-15,20,30-31H,10,12H2,1-3H3,(H2,24,26,27,28);4-10,12,14-15,19,30-31H,11,13H2,1-3H3,(H2,24,26,27,28)/t21-;15-,20-;15-,19-/m001/s1
InChIKeyABAGCZFMBXFMHR-BQPYGEHCSA-N
XLogP12.50
TPSA302.57 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds27
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001355.78
LogP ≤ 512.50
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Analyze (2R)-3-methyl-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol;(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;(2S,3S)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol with MolForge

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Related Compounds

(2R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol
CID 46910673
(2S)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol
CID 46910674
(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol
CID 46910850
(3R)-3-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol
CID 67133575
3-[[8-Propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol
CID 67133577
(2S)-3-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,2-diol
CID 67134888
3-[[8-Propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,2-diol
CID 67134889
2-[[8-Propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol
CID 67135039
2-[[8-Propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol
CID 68109493
(2R)-2-[[8-propan-2-yl-4-[(4-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol
CID 70220233
2-[[8-Propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol
CID 70220240
(2R)-3-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,2-diol
CID 70221342

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol;(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;(2S,3S)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol?
The IUPAC name of (2R)-3-methyl-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol;(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;(2S,3S)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol (CID 157058386) is (2R)-3-methyl-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol;(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;(2S,3S)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol.
What is the SMILES notation for (2R)-3-methyl-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol;(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;(2S,3S)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol?
The canonical SMILES for (2R)-3-methyl-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol;(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;(2S,3S)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol is CC(C)c1cnn2c(NCc3ccc(-c4cccs4)cc3)nc(N[C@H](CO)[C@@H](C)O)nc12.CC(C)c1cnn2c(NCc3ccc(-c4ccsc4)cc3)nc(N[C@@H](CO)C(C)C)nc12.CC(C)c1cnn2c(NCc3ccc(-c4ccsc4)cc3)nc(N[C@@H](CO)[C@H](C)O)nc12.
What is the InChIKey of (2R)-3-methyl-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol;(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;(2S,3S)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol?
The InChIKey is ABAGCZFMBXFMHR-BQPYGEHCSA-N. The full InChI is InChI=1S/C24H30N6OS.2C23H28N6O2S/c1-15(2)20-12-26-30-22(20)28-23(27-21(13-31)16(3)4)29-24(30)25-11-17-5-7-18(8-6-17)19-9-10-32-14-19;1-14(2)19-11-25-29-21(19)27-22(26-20(12-30)15(3)31)28-23(29)24-10-16-4-6-17(7-5-16)18-8-9-32-13-18;1-14(2)18-12-25-29-21(18)27-22(26-19(13-30)15(3)31)28-23(29)24-11-16-6-8-17(9-7-16)20-5-4-10-32-20/h5-10,12,14-16,21,31H,11,13H2,1-4H3,(H2,25,27,28,29);4-9,11,13-15,20,30-31H,10,12H2,1-3H3,(H2,24,26,27,28);4-10,12,14-15,19,30-31H,11,13H2,1-3H3,(H2,24,26,27,28)/t21-;15-,20-;15-,19-/m001/s1.
What are the key properties of (2R)-3-methyl-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol;(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;(2S,3S)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol?
(2R)-3-methyl-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol;(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;(2S,3S)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol has a molecular weight of 1355.78 g/mol, XLogP of 12.50, 27 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol;(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;(2S,3S)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol is sourced from PubChem (CID 157058386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).