(2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]but-3-en-1-ol

C20H25N5O — CID 25124679

IUPAC(2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]but-3-en-1-ol
SMILESC=C[C@H](CO)Nc1cc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C20H25N5O/c1-4-16(13-26)23-18-10-19(21-11-15-8-6-5-7-9-15)25-20(24-18)17(12-22-25)14(2)3/h4-10,12,14,16,21,26H,1,11,13H2,2-3H3,(H,23,24)/t16-/m1/s1
InChIKeyIHZOGMSQAVEZJI-MRXNPFEDSA-N
MW351.45 g/mol
LogP3.42
Rot. Bonds8

About (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]but-3-en-1-ol

(2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]but-3-en-1-ol (PubChem CID 25124679) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]but-3-en-1-ol.

Molecular Properties

Compound Name(2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]but-3-en-1-ol
PubChem CID25124679
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name(2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]but-3-en-1-ol
SMILESC=C[C@H](CO)Nc1cc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C20H25N5O/c1-4-16(13-26)23-18-10-19(21-11-15-8-6-5-7-9-15)25-20(24-18)17(12-22-25)14(2)3/h4-10,12,14,16,21,26H,1,11,13H2,2-3H3,(H,23,24)/t16-/m1/s1
InChIKeyIHZOGMSQAVEZJI-MRXNPFEDSA-N
XLogP3.42
TPSA74.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]but-3-en-1-ol?
The IUPAC name of (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]but-3-en-1-ol (CID 25124679) is (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]but-3-en-1-ol.
What is the SMILES notation for (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]but-3-en-1-ol?
The canonical SMILES for (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]but-3-en-1-ol is C=C[C@H](CO)Nc1cc(NCc2ccccc2)n2ncc(C(C)C)c2n1.
What is the InChIKey of (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]but-3-en-1-ol?
The InChIKey is IHZOGMSQAVEZJI-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25N5O/c1-4-16(13-26)23-18-10-19(21-11-15-8-6-5-7-9-15)25-20(24-18)17(12-22-25)14(2)3/h4-10,12,14,16,21,26H,1,11,13H2,2-3H3,(H,23,24)/t16-/m1/s1.
What are the key properties of (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]but-3-en-1-ol?
(2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]but-3-en-1-ol has a molecular weight of 351.45 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]but-3-en-1-ol is sourced from PubChem (CID 25124679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).