3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol

C58H73N15O9 — CID 91321076

IUPAC3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NC(COC(C)c3cnn4c(NCc5ccccc5)cc(NC(COC(C)c5cnn6c(NCc7ccccc7)cc(NC(CO)C(O)CO)nc56)C(O)CO)nc34)C(O)CO)nc12
InChIInChI=1S/C58H73N15O9/c1-35(2)41-26-62-71-53(59-23-38-14-8-5-9-15-38)21-51(68-56(41)71)66-45(48(79)31-76)33-81-37(4)43-28-64-73-55(61-25-40-18-12-7-13-19-40)22-52(70-58(43)73)67-46(49(80)32-77)34-82-36(3)42-27-63-72-54(60-24-39-16-10-6-11-17-39)20-50(69-57(42)72)65-44(29-74)47(78)30-75/h5-22,26-28,35-37,44-49,59-61,74-80H,23-25,29-34H2,1-4H3,(H,65,69)(H,66,68)(H,67,70)
InChIKeyCQAJTPOXVXDWKY-UHFFFAOYSA-N
MW1124.32 g/mol
LogP4.72
Rot. Bonds31

About 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol

3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol (PubChem CID 91321076) has the molecular formula C58H73N15O9 and a molecular weight of 1124.32 g/mol. Its IUPAC name is 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol.

Molecular Properties

Compound Name3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol
PubChem CID91321076
Molecular FormulaC58H73N15O9
Molecular Weight1124.32 g/mol
Exact Mass1123.57
IUPAC Name3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NC(COC(C)c3cnn4c(NCc5ccccc5)cc(NC(COC(C)c5cnn6c(NCc7ccccc7)cc(NC(CO)C(O)CO)nc56)C(O)CO)nc34)C(O)CO)nc12
InChIInChI=1S/C58H73N15O9/c1-35(2)41-26-62-71-53(59-23-38-14-8-5-9-15-38)21-51(68-56(41)71)66-45(48(79)31-76)33-81-37(4)43-28-64-73-55(61-25-40-18-12-7-13-19-40)22-52(70-58(43)73)67-46(49(80)32-77)34-82-36(3)42-27-63-72-54(60-24-39-16-10-6-11-17-39)20-50(69-57(42)72)65-44(29-74)47(78)30-75/h5-22,26-28,35-37,44-49,59-61,74-80H,23-25,29-34H2,1-4H3,(H,65,69)(H,66,68)(H,67,70)
InChIKeyCQAJTPOXVXDWKY-UHFFFAOYSA-N
XLogP4.72
TPSA322.82 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds31
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.32
LogP ≤ 54.72
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

Analyze 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol with MolForge

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Launch Full Analysis

Related Compounds

BS-194
CID 25125014
(2R,3S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol
CID 25125015
1,2,4-Butanetriol, 3-[[3-(1-methylethyl)-7-[(phenylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-, (2S,3S)-
CID 46239084
(2R,3R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol
CID 46238989
(2S,3R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol
CID 46239085
(3S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol
CID 59534332
3-[[7-(Benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-[1-[7-(benzylamino)-5-[[1-hydroxy-3-(hydroxymethyl)but-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethoxy]-2-(hydroxymethyl)butanal
CID 91328499
2-[[[7-[[2-[2-[[[7-(Benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypyrrolidin-1-yl]phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-3,4-diol
CID 123332899
4-[[[7-(Benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-6-[3-[[[5-[[2-[2-[[[5-[(2-hydroxycyclohexyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-3-ol
CID 123728110
[1-[[4-[[4-[(6-Amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-morpholin-4-ylmethanol
CID 130178544
acetylene;4-[1-[5-amino-7-(benzylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethoxy]butan-1-ol;4-[1-[5-amino-7-(benzylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethoxy]-3-cyclopropylbutan-1-ol;7-N-benzyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;butane-1,4-diol;formaldehyde
CID 144012984
(2S)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2R,3R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol;7-N-benzyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;butane-1,4-diol;formaldehyde
CID 144012991

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol?
The IUPAC name of 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol (CID 91321076) is 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol.
What is the SMILES notation for 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol?
The canonical SMILES for 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol is CC(C)c1cnn2c(NCc3ccccc3)cc(NC(COC(C)c3cnn4c(NCc5ccccc5)cc(NC(COC(C)c5cnn6c(NCc7ccccc7)cc(NC(CO)C(O)CO)nc56)C(O)CO)nc34)C(O)CO)nc12.
What is the InChIKey of 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol?
The InChIKey is CQAJTPOXVXDWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H73N15O9/c1-35(2)41-26-62-71-53(59-23-38-14-8-5-9-15-38)21-51(68-56(41)71)66-45(48(79)31-76)33-81-37(4)43-28-64-73-55(61-25-40-18-12-7-13-19-40)22-52(70-58(43)73)67-46(49(80)32-77)34-82-36(3)42-27-63-72-54(60-24-39-16-10-6-11-17-39)20-50(69-57(42)72)65-44(29-74)47(78)30-75/h5-22,26-28,35-37,44-49,59-61,74-80H,23-25,29-34H2,1-4H3,(H,65,69)(H,66,68)(H,67,70).
What are the key properties of 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol?
3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol has a molecular weight of 1124.32 g/mol, XLogP of 4.72, 31 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol is sourced from PubChem (CID 91321076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).