N-[3-[6-[[(2S)-butan-2-yl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide

C18H20N6O — CID 11416423

IUPACN-[3-[6-[[(2S)-butan-2-yl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncn(-c3cncc(N[C@@H](C)CC)n3)c2c1
InChIInChI=1S/C18H20N6O/c1-4-12(3)21-16-9-19-10-17(23-16)24-11-20-14-7-6-13(8-15(14)24)22-18(25)5-2/h5-12H,2,4H2,1,3H3,(H,21,23)(H,22,25)/t12-/m0/s1
InChIKeyGPYITOKUEFDDOX-LBPRGKRZSA-N
MW336.40 g/mol
LogP3.15
Rot. Bonds6

About N-[3-[6-[[(2S)-butan-2-yl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide

N-[3-[6-[[(2S)-butan-2-yl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide (PubChem CID 11416423) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is N-[3-[6-[[(2S)-butan-2-yl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-[[(2S)-butan-2-yl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
PubChem CID11416423
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC NameN-[3-[6-[[(2S)-butan-2-yl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncn(-c3cncc(N[C@@H](C)CC)n3)c2c1
InChIInChI=1S/C18H20N6O/c1-4-12(3)21-16-9-19-10-17(23-16)24-11-20-14-7-6-13(8-15(14)24)22-18(25)5-2/h5-12H,2,4H2,1,3H3,(H,21,23)(H,22,25)/t12-/m0/s1
InChIKeyGPYITOKUEFDDOX-LBPRGKRZSA-N
XLogP3.15
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[3-[6-[[(2S)-butan-2-yl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?
The IUPAC name of N-[3-[6-[[(2S)-butan-2-yl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide (CID 11416423) is N-[3-[6-[[(2S)-butan-2-yl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-[[(2S)-butan-2-yl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?
The canonical SMILES for N-[3-[6-[[(2S)-butan-2-yl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncn(-c3cncc(N[C@@H](C)CC)n3)c2c1.
What is the InChIKey of N-[3-[6-[[(2S)-butan-2-yl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?
The InChIKey is GPYITOKUEFDDOX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N6O/c1-4-12(3)21-16-9-19-10-17(23-16)24-11-20-14-7-6-13(8-15(14)24)22-18(25)5-2/h5-12H,2,4H2,1,3H3,(H,21,23)(H,22,25)/t12-/m0/s1.
What are the key properties of N-[3-[6-[[(2S)-butan-2-yl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?
N-[3-[6-[[(2S)-butan-2-yl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide has a molecular weight of 336.40 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[[(2S)-butan-2-yl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide is sourced from PubChem (CID 11416423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).