ethyl 2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-9-(5-methyl-1H-pyrazol-3-yl)purine-6-carboxylate

C19H19FN8O2 — CID 91365623

IUPACethyl 2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-9-(5-methyl-1H-pyrazol-3-yl)purine-6-carboxylate
SMILESCCOC(=O)c1nc(N[C@@H](C)c2ccc(F)cn2)nc2c1ncn2-c1cc(C)[nH]n1
InChIInChI=1S/C19H19FN8O2/c1-4-30-18(29)16-15-17(28(9-22-15)14-7-10(2)26-27-14)25-19(24-16)23-11(3)13-6-5-12(20)8-21-13/h5-9,11H,4H2,1-3H3,(H,26,27)(H,23,24,25)/t11-/m0/s1
InChIKeyYKJPMOWJRXMLGM-NSHDSACASA-N
MW410.41 g/mol
LogP2.73
Rot. Bonds6

About ethyl 2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-9-(5-methyl-1H-pyrazol-3-yl)purine-6-carboxylate

ethyl 2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-9-(5-methyl-1H-pyrazol-3-yl)purine-6-carboxylate (PubChem CID 91365623) has the molecular formula C19H19FN8O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is ethyl 2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-9-(5-methyl-1H-pyrazol-3-yl)purine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-9-(5-methyl-1H-pyrazol-3-yl)purine-6-carboxylate
PubChem CID91365623
Molecular FormulaC19H19FN8O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Nameethyl 2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-9-(5-methyl-1H-pyrazol-3-yl)purine-6-carboxylate
SMILESCCOC(=O)c1nc(N[C@@H](C)c2ccc(F)cn2)nc2c1ncn2-c1cc(C)[nH]n1
InChIInChI=1S/C19H19FN8O2/c1-4-30-18(29)16-15-17(28(9-22-15)14-7-10(2)26-27-14)25-19(24-16)23-11(3)13-6-5-12(20)8-21-13/h5-9,11H,4H2,1-3H3,(H,26,27)(H,23,24,25)/t11-/m0/s1
InChIKeyYKJPMOWJRXMLGM-NSHDSACASA-N
XLogP2.73
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-9-(5-methyl-1H-pyrazol-3-yl)purine-6-carboxylate?
The IUPAC name of ethyl 2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-9-(5-methyl-1H-pyrazol-3-yl)purine-6-carboxylate (CID 91365623) is ethyl 2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-9-(5-methyl-1H-pyrazol-3-yl)purine-6-carboxylate.
What is the SMILES notation for ethyl 2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-9-(5-methyl-1H-pyrazol-3-yl)purine-6-carboxylate?
The canonical SMILES for ethyl 2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-9-(5-methyl-1H-pyrazol-3-yl)purine-6-carboxylate is CCOC(=O)c1nc(N[C@@H](C)c2ccc(F)cn2)nc2c1ncn2-c1cc(C)[nH]n1.
What is the InChIKey of ethyl 2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-9-(5-methyl-1H-pyrazol-3-yl)purine-6-carboxylate?
The InChIKey is YKJPMOWJRXMLGM-NSHDSACASA-N. The full InChI is InChI=1S/C19H19FN8O2/c1-4-30-18(29)16-15-17(28(9-22-15)14-7-10(2)26-27-14)25-19(24-16)23-11(3)13-6-5-12(20)8-21-13/h5-9,11H,4H2,1-3H3,(H,26,27)(H,23,24,25)/t11-/m0/s1.
What are the key properties of ethyl 2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-9-(5-methyl-1H-pyrazol-3-yl)purine-6-carboxylate?
ethyl 2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-9-(5-methyl-1H-pyrazol-3-yl)purine-6-carboxylate has a molecular weight of 410.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-9-(5-methyl-1H-pyrazol-3-yl)purine-6-carboxylate is sourced from PubChem (CID 91365623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).