3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one

C17H21N7O2 — CID 118251391

IUPAC3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one
SMILESCNc1cncc(-c2c[nH]c(=O)c(NC3CN(C(=O)/C=C/CN)C3)c2)n1
InChIInChI=1S/C17H21N7O2/c1-19-15-8-20-7-14(23-15)11-5-13(17(26)21-6-11)22-12-9-24(10-12)16(25)3-2-4-18/h2-3,5-8,12,22H,4,9-10,18H2,1H3,(H,19,23)(H,21,26)/b3-2+
InChIKeyNNLHFXVUUVKDCT-NSCUHMNNSA-N
MW355.40 g/mol
LogP0.01
Rot. Bonds6

About 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one

3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one (PubChem CID 118251391) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one
PubChem CID118251391
Molecular FormulaC17H21N7O2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one
SMILESCNc1cncc(-c2c[nH]c(=O)c(NC3CN(C(=O)/C=C/CN)C3)c2)n1
InChIInChI=1S/C17H21N7O2/c1-19-15-8-20-7-14(23-15)11-5-13(17(26)21-6-11)22-12-9-24(10-12)16(25)3-2-4-18/h2-3,5-8,12,22H,4,9-10,18H2,1H3,(H,19,23)(H,21,26)/b3-2+
InChIKeyNNLHFXVUUVKDCT-NSCUHMNNSA-N
XLogP0.01
TPSA129.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one?
The IUPAC name of 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one (CID 118251391) is 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one is CNc1cncc(-c2c[nH]c(=O)c(NC3CN(C(=O)/C=C/CN)C3)c2)n1.
What is the InChIKey of 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one?
The InChIKey is NNLHFXVUUVKDCT-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-19-15-8-20-7-14(23-15)11-5-13(17(26)21-6-11)22-12-9-24(10-12)16(25)3-2-4-18/h2-3,5-8,12,22H,4,9-10,18H2,1H3,(H,19,23)(H,21,26)/b3-2+.
What are the key properties of 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one?
3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one has a molecular weight of 355.40 g/mol, XLogP of 0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 118251391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).