5-[[(1R)-1-[2-(aminomethyl)-5-fluoro-2-(methoxymethyl)-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C20H22FN5O4 — CID 155324345

IUPAC5-[[(1R)-1-[2-(aminomethyl)-5-fluoro-2-(methoxymethyl)-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCOCC1(CN)Cc2cc(F)cc([C@@H](C)Nc3ccn4ncc(C(=O)O)c4n3)c2O1
InChIInChI=1S/C20H22FN5O4/c1-11(24-16-3-4-26-18(25-16)15(8-23-26)19(27)28)14-6-13(21)5-12-7-20(9-22,10-29-2)30-17(12)14/h3-6,8,11H,7,9-10,22H2,1-2H3,(H,24,25)(H,27,28)/t11-,20?/m1/s1
InChIKeyUKEQADIQTYFUOJ-UAPALYRASA-N
MW415.43 g/mol
LogP2.02
Rot. Bonds7

About 5-[[(1R)-1-[2-(aminomethyl)-5-fluoro-2-(methoxymethyl)-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[[(1R)-1-[2-(aminomethyl)-5-fluoro-2-(methoxymethyl)-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 155324345) has the molecular formula C20H22FN5O4 and a molecular weight of 415.43 g/mol. Its IUPAC name is 5-[[(1R)-1-[2-(aminomethyl)-5-fluoro-2-(methoxymethyl)-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(1R)-1-[2-(aminomethyl)-5-fluoro-2-(methoxymethyl)-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID155324345
Molecular FormulaC20H22FN5O4
Molecular Weight415.43 g/mol
Exact Mass415.17
IUPAC Name5-[[(1R)-1-[2-(aminomethyl)-5-fluoro-2-(methoxymethyl)-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCOCC1(CN)Cc2cc(F)cc([C@@H](C)Nc3ccn4ncc(C(=O)O)c4n3)c2O1
InChIInChI=1S/C20H22FN5O4/c1-11(24-16-3-4-26-18(25-16)15(8-23-26)19(27)28)14-6-13(21)5-12-7-20(9-22,10-29-2)30-17(12)14/h3-6,8,11H,7,9-10,22H2,1-2H3,(H,24,25)(H,27,28)/t11-,20?/m1/s1
InChIKeyUKEQADIQTYFUOJ-UAPALYRASA-N
XLogP2.02
TPSA124.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[1-[2-(azidomethyl)-5-fluoro-2-(fluoromethyl)-3H-1-benzofuran-7-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 155318854
5-[[(1R)-1-[2-(aminomethyl)-4,5-difluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 155318751
5-[[(1R)-1-[5-fluoro-2-[(2R)-2-hydroxypropoxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 152501893
5-[1-[2-[3-(aminomethyl)pyrrolidin-1-yl]-5-fluoro-3-pyridinyl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 162353295
5-[[(1R)-1-[5-fluoro-2-[(2S)-1-hydroxypropan-2-yl]sulfanylphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 153354149
ethyl 5-[[(1R)-1-[(2R)-2-(azidomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 164829826
[5-chloro-7-[(1R)-1-[(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-2-yl]methylazaniumylideneazanide
CID 164829851
6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid
CID 155318816
2-(aminomethyl)-7-[(1R)-1-[(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-2-methyl-3H-1-benzofuran-5-carbonitrile
CID 155324370
N-[(1R)-1-[2-(azidomethyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluoro-3H-1-benzofuran-7-yl]ethyl]-2-ethylpyrazolo[1,5-a]pyrimidin-5-amine
CID 175698921
ethyl 5-[1-[(2S)-7-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 155724477
propyl N-[5-[[(1R)-1-(2,3,5-trifluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboximidoyl]carbamate
CID 170680043

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[2-(aminomethyl)-5-fluoro-2-(methoxymethyl)-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[[(1R)-1-[2-(aminomethyl)-5-fluoro-2-(methoxymethyl)-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 155324345) is 5-[[(1R)-1-[2-(aminomethyl)-5-fluoro-2-(methoxymethyl)-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[[(1R)-1-[2-(aminomethyl)-5-fluoro-2-(methoxymethyl)-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[[(1R)-1-[2-(aminomethyl)-5-fluoro-2-(methoxymethyl)-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is COCC1(CN)Cc2cc(F)cc([C@@H](C)Nc3ccn4ncc(C(=O)O)c4n3)c2O1.
What is the InChIKey of 5-[[(1R)-1-[2-(aminomethyl)-5-fluoro-2-(methoxymethyl)-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is UKEQADIQTYFUOJ-UAPALYRASA-N. The full InChI is InChI=1S/C20H22FN5O4/c1-11(24-16-3-4-26-18(25-16)15(8-23-26)19(27)28)14-6-13(21)5-12-7-20(9-22,10-29-2)30-17(12)14/h3-6,8,11H,7,9-10,22H2,1-2H3,(H,24,25)(H,27,28)/t11-,20?/m1/s1.
What are the key properties of 5-[[(1R)-1-[2-(aminomethyl)-5-fluoro-2-(methoxymethyl)-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[[(1R)-1-[2-(aminomethyl)-5-fluoro-2-(methoxymethyl)-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 415.43 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-[2-(aminomethyl)-5-fluoro-2-(methoxymethyl)-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 155324345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).