(2S)-2-[[2-cyano-5-[5-(cyclobutanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]propanoic acid

C18H18N6O3 — CID 121271990

IUPAC(2S)-2-[[2-cyano-5-[5-(cyclobutanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]propanoic acid
SMILESC[C@H](Nc1cc(-c2cnc(NC(=O)C3CCC3)cn2)cnc1C#N)C(=O)O
InChIInChI=1S/C18H18N6O3/c1-10(18(26)27)23-13-5-12(7-20-14(13)6-19)15-8-22-16(9-21-15)24-17(25)11-3-2-4-11/h5,7-11,23H,2-4H2,1H3,(H,26,27)(H,22,24,25)/t10-/m0/s1
InChIKeyDVZNSTNRYQEIIU-JTQLQIEISA-N
MW366.38 g/mol
LogP2.03
Rot. Bonds6

About (2S)-2-[[2-cyano-5-[5-(cyclobutanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]propanoic acid

(2S)-2-[[2-cyano-5-[5-(cyclobutanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]propanoic acid (PubChem CID 121271990) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is (2S)-2-[[2-cyano-5-[5-(cyclobutanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-cyano-5-[5-(cyclobutanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]propanoic acid
PubChem CID121271990
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name(2S)-2-[[2-cyano-5-[5-(cyclobutanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]propanoic acid
SMILESC[C@H](Nc1cc(-c2cnc(NC(=O)C3CCC3)cn2)cnc1C#N)C(=O)O
InChIInChI=1S/C18H18N6O3/c1-10(18(26)27)23-13-5-12(7-20-14(13)6-19)15-8-22-16(9-21-15)24-17(25)11-3-2-4-11/h5,7-11,23H,2-4H2,1H3,(H,26,27)(H,22,24,25)/t10-/m0/s1
InChIKeyDVZNSTNRYQEIIU-JTQLQIEISA-N
XLogP2.03
TPSA140.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-cyano-5-[5-(cyclobutanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-cyano-5-[5-(cyclobutanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]propanoic acid (CID 121271990) is (2S)-2-[[2-cyano-5-[5-(cyclobutanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-cyano-5-[5-(cyclobutanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-cyano-5-[5-(cyclobutanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]propanoic acid is C[C@H](Nc1cc(-c2cnc(NC(=O)C3CCC3)cn2)cnc1C#N)C(=O)O.
What is the InChIKey of (2S)-2-[[2-cyano-5-[5-(cyclobutanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]propanoic acid?
The InChIKey is DVZNSTNRYQEIIU-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18N6O3/c1-10(18(26)27)23-13-5-12(7-20-14(13)6-19)15-8-22-16(9-21-15)24-17(25)11-3-2-4-11/h5,7-11,23H,2-4H2,1H3,(H,26,27)(H,22,24,25)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-cyano-5-[5-(cyclobutanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]propanoic acid?
(2S)-2-[[2-cyano-5-[5-(cyclobutanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]propanoic acid has a molecular weight of 366.38 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-cyano-5-[5-(cyclobutanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 121271990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).