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

C20H27N5O3 — CID 46239084

IUPAC3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NC(CO)C(O)CO)nc12
InChIInChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)
InChIKeyKRIWIRSMQRQYJG-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.59
Rot. Bonds9

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

3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol (PubChem CID 46239084) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol.

Molecular Properties

Compound Name3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol
PubChem CID46239084
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NC(CO)C(O)CO)nc12
InChIInChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)
InChIKeyKRIWIRSMQRQYJG-UHFFFAOYSA-N
XLogP1.59
TPSA114.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol?
The IUPAC name of 3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol (CID 46239084) is 3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol.
What is the SMILES notation for 3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol?
The canonical SMILES for 3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol is CC(C)c1cnn2c(NCc3ccccc3)cc(NC(CO)C(O)CO)nc12.
What is the InChIKey of 3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol?
The InChIKey is KRIWIRSMQRQYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24).
What are the key properties of 3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol?
3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol has a molecular weight of 385.47 g/mol, XLogP of 1.59, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol is sourced from PubChem (CID 46239084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).