5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C26H35FN6O5 — CID 166507165

IUPAC5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H](CNCCN(C)C(=O)OC(C)(C)C)Oc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C26H35FN6O5/c1-16(14-28-10-12-32(6)25(36)38-26(3,4)5)37-21-8-7-18(27)13-19(21)17(2)30-22-9-11-33-23(31-22)20(15-29-33)24(34)35/h7-9,11,13,15-17,28H,10,12,14H2,1-6H3,(H,30,31)(H,34,35)/t16-,17+/m0/s1
InChIKeyFYUZSWVBFAVCCG-DLBZAZTESA-N
MW530.60 g/mol
LogP3.96
Rot. Bonds11

About 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 166507165) has the molecular formula C26H35FN6O5 and a molecular weight of 530.60 g/mol. Its IUPAC name is 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID166507165
Molecular FormulaC26H35FN6O5
Molecular Weight530.60 g/mol
Exact Mass530.27
IUPAC Name5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H](CNCCN(C)C(=O)OC(C)(C)C)Oc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C26H35FN6O5/c1-16(14-28-10-12-32(6)25(36)38-26(3,4)5)37-21-8-7-18(27)13-19(21)17(2)30-22-9-11-33-23(31-22)20(15-29-33)24(34)35/h7-9,11,13,15-17,28H,10,12,14H2,1-6H3,(H,30,31)(H,34,35)/t16-,17+/m0/s1
InChIKeyFYUZSWVBFAVCCG-DLBZAZTESA-N
XLogP3.96
TPSA130.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 166507165) is 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C[C@@H](CNCCN(C)C(=O)OC(C)(C)C)Oc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C(=O)O)c2n1.
What is the InChIKey of 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is FYUZSWVBFAVCCG-DLBZAZTESA-N. The full InChI is InChI=1S/C26H35FN6O5/c1-16(14-28-10-12-32(6)25(36)38-26(3,4)5)37-21-8-7-18(27)13-19(21)17(2)30-22-9-11-33-23(31-22)20(15-29-33)24(34)35/h7-9,11,13,15-17,28H,10,12,14H2,1-6H3,(H,30,31)(H,34,35)/t16-,17+/m0/s1.
What are the key properties of 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 530.60 g/mol, XLogP of 3.96, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 166507165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).